440018
  -OEChem-06042102413D

 46 45  0     1  0  0  0  0  0999 V2000
    1.5891    1.2491    0.2731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.8910   -2.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.4445    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354    0.2860    2.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    1.6570    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    5.0734   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    2.8825   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.9162    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -2.7237    1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.0016   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.2363   -0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334   -0.5588   -0.5583 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -1.1016   -0.9153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3943   -0.6936   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -0.8024    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -0.6641    0.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2100    0.2700   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -0.9038   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -2.0035   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    0.5499    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -3.0397   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    2.7356   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    3.7992    0.5243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0715    3.7114    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -2.2335    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -1.6143   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    0.2127   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -1.5420   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    0.0790    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -1.6894    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -1.5744    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.9790    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.1660   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.8476   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.8491   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376   -0.6219    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048   -1.3535   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -3.8141    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -3.4975   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    3.7277    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    3.8302   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    2.7487    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    4.5116    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    1.0777    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    5.7454    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -0.4135    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7 22  2  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 25  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440018

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
54
18
57
25
26
59
71
53
66
46
36
31
65
58
27
51
6
49
63
79
10
19
15
67
12
68
78
23
16
50
13
30
52
80
2
17
34
3
35
14
56
28
41
64
70
11
73
74
55
69
39
32
21
81
75
48
42
9
4
43
20
61
60
44
37
7
5
29
33
45
76
77
72
38
40
22
47
62
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.37
10 -0.73
11 -0.73
12 -0.99
13 0.36
15 0.06
16 0.33
17 0.23
18 0.57
19 0.57
2 -0.57
20 0.66
21 0.36
22 0.65
23 0.34
25 0.66
3 -0.57
32 0.37
35 0.37
36 0.36
37 0.36
4 -0.65
44 0.5
45 0.4
46 0.5
5 -0.57
6 -0.68
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
3 4 5 20 anion
3 8 9 25 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006B6D200000001

> <PUBCHEM_MMFF94_ENERGY>
33.0728

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.17

> <PUBCHEM_SHAPE_FINGERPRINT>
11049842 53 16917084251726494239
12403259 118 18131073689324193231
12616971 3 18201170875662694571
13590594 115 18266465308320298041
13899415 154 18409174290508537766
14739800 52 17845366820574588273
14849402 71 18409172146697377556
14955137 171 18268155266440438446
15475509 8 17987536852806815702
15840311 113 17561355188976284122
17980427 23 17846204532196205311
17980427 26 18197207273240508612
1813 80 18269561541981273126
18785283 64 18335700597996417964
21304253 13 18341046320715414650
22849341 161 18340491071406051602
249057 25 18060419119447023483
25147074 1 17916290801134294919
5104073 3 18337683005141262819
5385378 56 18337667646106148692
5895379 119 17201382692740372281
67856867 119 18341894117242210295
6823239 73 16081096991068997607
6898599 12 10444778333434393018
9841814 1 18336272266760265806
9981440 41 17906449183727121859

> <PUBCHEM_SHAPE_MULTIPOLES>
456.44
14.08
5.16
1.46
21.97
6.12
0
-1.64
-5.56
-11.7
-0.59
0.76
0.03
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.49

> <PUBCHEM_SHAPE_VOLUME>
275.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
