6037
  -OEChem-06042102323D

 51 53  0     1  0  0  0  0  0999 V2000
    7.8639    2.1057   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    1.4582    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    1.7886   -2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -3.5749   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061   -2.6225    0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.3275    0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.9130   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.0022    0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    0.3856    0.6113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6696   -1.2894   -0.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -2.1638   -0.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238    0.9915   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7672   -0.5139   -1.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    1.1265   -0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8998   -0.1291    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.3355   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.0998    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.8124    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    1.6850   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.2734    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.4032    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.4195    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.9359   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    0.1500    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6664   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.6520    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -2.5519   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    0.1140    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -1.1359   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -1.9028    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    1.2310    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5271   -0.2112   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    1.9158    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -0.4325    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    0.1236    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -1.6277   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   -1.0655   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    0.5365   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.3770    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -1.3173    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    0.3140    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.2692   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.1134   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.1518    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.7730   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -2.7440    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    2.4821   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479   -2.2032   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -4.3595   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9938   -1.4485   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4937    0.1908   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 48  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 32  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 27  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6037

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
59
25
52
9
55
43
5
49
56
53
37
12
39
58
32
41
40
11
10
13
42
36
16
15
30
3
50
19
51
28
18
60
54
34
46
22
45
8
35
57
38
31
48
24
29
14
26
23
21
7
33
47
20
2
44
17
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.65
10 -0.55
11 -0.62
12 -0.66
13 -0.85
14 0.36
16 0.06
17 0.54
18 0.09
19 0.66
2 -0.57
20 0.1
21 0.51
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.17
27 0.66
28 0.4
29 0.41
3 -0.57
30 0.16
31 0.69
32 0.55
38 0.37
4 -0.65
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.5
48 0.4
49 0.5
5 -0.57
50 0.4
51 0.4
6 -0.57
7 -0.73
8 -0.87
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 acceptor
3 1 3 19 anion
3 10 11 29 cation
3 4 5 27 anion
6 10 12 28 29 31 32 rings
6 18 20 22 23 24 25 rings
6 9 11 26 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0000179500000001

> <PUBCHEM_MMFF94_ENERGY>
90.6449

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 67 14261341445439956118
11135609 127 18264772241989670292
11315181 36 18040435534414768993
11719270 70 17703792505313271294
12082328 90 18261394477363818239
12089408 11 18412263943983903897
12522641 33 18114187484735178396
13008946 282 15482090783182706090
13692114 37 14620790526870084900
15183329 4 18343305872406953969
15461852 350 18336826498726342775
15475509 8 17748831800142594252
1577012 14 16805876390371483435
1754908 1 11527947872240294823
17852330 31 10087638145202876668
195137 175 17967816076438586237
19841028 212 18270117908599512706
20105231 36 18341332293335878515
3711267 37 14996005428026192534
474113 269 17917430883102373390
59682541 35 11887952172698632847
6081469 158 18341609313586964317
6438161 24 18131627873001755754

> <PUBCHEM_SHAPE_MULTIPOLES>
588.46
32.9
2.48
1.48
17.6
1.75
0.02
7.89
-12.36
-5.38
-0.58
-1.85
-0.53
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1261.273

> <PUBCHEM_SHAPE_VOLUME>
319.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
