439177
  -OEChem-06042102403D

 87 90  0     1  0  0  0  0  0999 V2000
    0.2653   -0.4996   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.0352   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -2.1799   -1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    1.4701   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.8022    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    1.1301   -3.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -3.0849    1.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -2.1684   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    3.5784   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -1.2936   -1.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -1.7578   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -2.0914    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -0.6129    2.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207   -2.9575   -0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    2.3284    3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131   -4.8410    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    2.2877    2.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    1.7537   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -3.6432    2.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    3.2186    1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    3.5298   -2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.7641   -1.0681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467    0.7613   -0.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7161    0.1825   -2.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8977   -1.1033   -2.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2420   -0.9307   -1.2904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0044   -2.0852   -0.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4367    0.4343   -0.9880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0357    1.9165   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -2.3809   -1.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4593   -0.6930   -1.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8098   -3.0694    0.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9125   -1.2291    0.2175 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3383   -0.0809    1.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2734    1.0237    1.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4726   -2.5159   -0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7313    3.0399    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8346    2.9382    2.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1574   -3.4807    1.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0318    2.1392    1.4909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4818    2.6596    0.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2953    2.7815   -0.8413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6131   -2.6980    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    2.2471    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    3.4457   -2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.8035   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    0.8542    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -0.0364   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.3990   -3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.1994   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -1.0705    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.8772   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    2.8637   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    1.9018   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -3.2760   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -0.3182   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -4.0861    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -1.8410    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970    0.3277    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.6585    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.5252    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    3.7531    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    3.9463    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -3.4170    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.0676    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747    3.6320    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    1.7889   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    1.9306   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -2.2750   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -2.7223    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.7106    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306    2.6898    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    1.9939    2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.4798   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.3935   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    4.4644   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    2.8697   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   -1.5765   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925   -0.9452    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -3.0331   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    2.8543    3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -5.3903    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    3.2333    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255    0.8880   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -3.3873    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    3.9885    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    3.9568   -3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 29  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  1  0  0  0  0
  6 68  1  0  0  0  0
  7 32  1  0  0  0  0
  7 39  1  0  0  0  0
  8 25  1  0  0  0  0
  8 69  1  0  0  0  0
  9 37  1  0  0  0  0
  9 42  1  0  0  0  0
 10 30  1  0  0  0  0
 10 74  1  0  0  0  0
 11 31  1  0  0  0  0
 11 75  1  0  0  0  0
 12 33  1  0  0  0  0
 12 78  1  0  0  0  0
 13 34  1  0  0  0  0
 13 79  1  0  0  0  0
 14 36  1  0  0  0  0
 14 80  1  0  0  0  0
 15 38  1  0  0  0  0
 15 81  1  0  0  0  0
 16 39  1  0  0  0  0
 16 82  1  0  0  0  0
 17 40  1  0  0  0  0
 17 83  1  0  0  0  0
 18 41  1  0  0  0  0
 18 84  1  0  0  0  0
 19 43  1  0  0  0  0
 19 85  1  0  0  0  0
 20 44  1  0  0  0  0
 20 86  1  0  0  0  0
 21 45  1  0  0  0  0
 21 87  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 29  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 36  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 43  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 44  1  0  0  0  0
 35 60  1  0  0  0  0
 36 39  1  0  0  0  0
 36 61  1  0  0  0  0
 37 38  1  0  0  0  0
 37 62  1  0  0  0  0
 38 40  1  0  0  0  0
 38 63  1  0  0  0  0
 39 64  1  0  0  0  0
 40 41  1  0  0  0  0
 40 65  1  0  0  0  0
 41 42  1  0  0  0  0
 41 66  1  0  0  0  0
 42 45  1  0  0  0  0
 42 67  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 45 76  1  0  0  0  0
 45 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439177

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
42
4
21
28
8
31
29
9
37
16
17
33
40
36
41
35
34
18
22
14
11
39
19
27
12
3
13
25
5
2
38
44
15
7
24
20
26
45
10
30
23
6
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 -0.68
18 -0.68
19 -0.68
2 -0.56
20 -0.68
21 -0.68
22 0.28
23 0.28
24 0.28
25 0.28
26 0.56
27 0.28
28 0.56
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.28
34 0.28
35 0.28
36 0.28
37 0.56
38 0.28
39 0.56
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.28
45 0.28
5 -0.56
6 -0.68
68 0.4
69 0.4
7 -0.56
74 0.4
75 0.4
78 0.4
79 0.4
8 -0.68
80 0.4
81 0.4
82 0.4
83 0.4
84 0.4
85 0.4
86 0.4
87 0.4
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
39
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 17 acceptor
1 17 donor
1 18 acceptor
1 18 donor
1 19 acceptor
1 19 donor
1 2 acceptor
1 20 acceptor
1 20 donor
1 21 acceptor
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
6 1 22 23 24 25 26 rings
6 4 28 31 33 34 35 rings
6 7 27 30 32 36 39 rings
6 9 37 38 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006B38900000001

> <PUBCHEM_MMFF94_ENERGY>
136.9456

> <PUBCHEM_FEATURE_SELFOVERLAP>
198.253

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18410009927186320514
10581848 127 17172041146684185937
11456790 92 18119543274357111523
11578080 2 17274557433299356403
11991303 11 18261118426260597543
12128747 34 18413107239068702662
12156800 1 18268687507783486075
12422481 6 17917168176583840802
12788726 201 18263651821589911994
12977781 61 17773333252520664662
131258 38 15220960198505486641
150020 26 16897367015117600521
15200665 1 18270952458153950058
15775530 1 17843152249642907262
18603816 31 17313376782771977072
244849 19 17058957479732216684
469060 322 18041013847260583765
5080951 261 18342162354749991245
6086070 43 17559690460243406286

> <PUBCHEM_SHAPE_MULTIPOLES>
802.82
14.73
5.76
2.92
20.8
1.29
0.01
0.33
-4.73
-9.71
-1.82
-0.08
-0.98
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1665.04

> <PUBCHEM_SHAPE_VOLUME>
447.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
