984
 OpenBabel05082101303D

 49 48  0  0  0  0  0  0  0  0999 V2000
    4.5129    2.6771   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -2.3370   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -3.1630   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -1.1092   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -2.3548    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.2420   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.7754    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.9784   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -0.9168    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    0.6118   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.3034    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    1.8649   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    0.5276    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3283    1.5552    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.1339    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661    0.8135    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    2.0392   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -2.9822   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -2.0286   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -4.0128   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -3.5817    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.4709   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.4613    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -3.0242    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -1.5623    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -0.8499   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    0.1057   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -2.5902   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -1.1489   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    1.6060   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    1.5801   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -0.1159    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -1.5319    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.0594    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.0431   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    0.3096   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -1.1030   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.5115    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    2.4385   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -0.1052    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    1.3255    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174    0.9683    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344    2.5005    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    1.7096    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033    0.3348    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.3411    2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065   -0.2037    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9925    0.7348    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949    2.1711   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
984

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
31
33
55
15
109
40
49
100
85
91
2
105
29
86
7
81
18
98
30
89
3
107
103
111
8
108
84
93
99
51
74
46
113
9
76
73
110
87
71
56
21
41
80
34
25
82
83
77
42
28
78
114
35
121
75
69
12
38
60
79
117
66
23
59
48
61
88
58
19
112
5
45
27
118
32
92
65
13
115
106
10
47
4
52
36
39
90
62
24
67
64
11
102
96
97
17
68
120
14
101
70
54
104
116
37
119
72
26
44
50
6
22
53
63
20
94
43
95
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
17 0.45
49 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000003D80000001F

>  <PUBCHEM_MMFF94_ENERGY>
1.4435

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 88 12607396681659582363
10753850 27 8646765599672141813
11088757 655 16516547641106450259
12390115 104 18272089422287411623
13828863 39 18411139126181797631
13885169 86 18409732897548688328
14251764 75 18412544322978926728
15052358 14 11671780434699537659
15163728 17 17917713495702105703
15183329 4 14836408003839799673
15188451 53 13045943503898650675
15338160 23 18189903187306158035
15342168 16 18340761555545946135
16760501 71 18260269663440149269
1768 23 18187652448570850284
17834072 32 18335414708094085390
19032999 76 12901550139481389183
20621476 66 18410011083360860192
20621476 78 10735880560478440332
20621476 91 16153436056142057835
21401589 2 18187356657877213770
21458453 9 16371593486097182968
23253445 4 18116439151003905367
3014063 24 11674882190728489353
312425 83 14619357897367502553
38570 142 18059864930282939279
4259306 186 11599725120920134406
444735 79 18188222013074718003
5104073 3 17823682235683319570
5207 123 9655569725749128715
59682541 52 16128383627647074180
6443934 186 15792596160605078388
6712543 237 15285625574143875089
76465 3 8502371161064975190
7808743 9 18411409639811488970

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
16.76
3.31
1.55
1.99
1.39
0.16
-18.05
5.45
-1.62
-0.36
1.7
-0.15
-1.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
622.078

>  <PUBCHEM_SHAPE_VOLUME>
219.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
