1989
 OpenBabel05082101303D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.2568    2.3854   -0.7920 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.2380    2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.7855   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.6678   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.1693    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.3696    0.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    2.4401    0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.8499    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -0.9126    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.0820    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019   -1.1577   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -2.3251   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.3949   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.3209    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.2410   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.1102   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    1.7166   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -0.5522   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -1.0138   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.8130    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -1.4941    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -2.9162    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.8514    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    0.0150    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -1.7260    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -2.9639    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -1.9922    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.2823   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -1.2800   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -3.2607   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.5388   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -3.2890   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -2.5028   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    0.5459   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    3.2207    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.4667   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.7740    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -2.0686   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.1904    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -3.5615   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -2.9390    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -3.2823    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1989

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
47
65
82
50
54
34
108
78
94
69
64
79
63
89
101
88
87
48
55
73
44
74
80
96
51
70
58
4
68
15
90
72
53
9
84
102
83
36
104
98
91
107
32
25
17
41
20
16
18
49
77
52
5
86
81
26
29
61
59
33
21
76
71
57
30
93
31
13
66
60
6
95
40
42
11
23
92
105
22
7
12
75
106
37
97
8
35
19
56
85
100
39
67
103
99
27
62
38
24
46
45
14
3
43
2
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
14 0.87
15 -0.01
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.42
22 0.06
3 -0.65
34 0.37
35 0.42
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
5 -0.57
6 -0.73
7 -0.79
8 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 15 16 17 18 19 20 rings
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
000007C50000002F

>  <PUBCHEM_MMFF94_ENERGY>
30.7771

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

>  <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 9006182731067746454
11552529 35 17988076682666796394
11578080 2 18200010950408547289
12166972 35 18270390728657465823
12422481 6 17981356420648095411
12553582 1 18334588944591463846
12633257 1 17346331387717863643
13004483 165 18411130316829379217
13009979 54 18129677411808269618
13544653 18 18339923826247970441
14142880 1 18197222447380998649
14251757 17 17897135019144486503
14787075 74 17197983286076263144
14790565 3 17614283694637382964
15534591 1 9007052457085657945
17357779 13 17967808358002060142
192875 21 18412266168101782067
20671657 53 18335421317774395501
23402539 116 18343016679543122399
23419403 2 17915429844643015953
23557571 272 16127560166515617019
23559900 14 18272362109602402664
3027735 51 18042954381482031627
392239 28 17630606945504854648
394222 165 16812907956199959792
46194498 28 17462270645950785831
6438754 60 18261658338374141499
7064713 232 17632307748042785907
85463 6 18201995529903808102

>  <PUBCHEM_SHAPE_MULTIPOLES>
423.16
8.27
3.63
1.49
3.58
1.12
0.47
-7.48
0.17
0.58
-0.66
-1.36
0.52
-1.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
864.572

>  <PUBCHEM_SHAPE_VOLUME>
244.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
