93539
 OpenBabel05082101313D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.0911    0.5898   -1.6836 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -1.6239    1.6899 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -1.9769    0.0342 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453   -0.7788   -0.2661 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    0.4792   -2.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.5709   -2.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -2.4155   -1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -2.3165    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    2.2746   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -0.9647   -1.8768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    2.1111    0.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2065   -0.8977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -1.2808    0.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    1.0532   -0.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.9828    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.2257    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    0.6537    2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.0113    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.8097    2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -1.2937   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.4961    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -0.1411   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -1.1826    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    1.0797    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -0.0173    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -3.4883    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    3.3714   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -1.7214   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.1012    3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    2.1622    3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    3.4028    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.7145   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165    0.0328    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -4.2986    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -3.7851    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -3.3446    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    3.1704   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    3.6106   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    4.2434   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 20  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 32  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93539

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 -0.79
11 -0.62
12 -0.55
13 -0.62
14 -0.62
15 0.3
16 -0.14
17 -0.15
18 1.16
19 -0.15
2 -0.34
20 0.87
21 0.16
22 0.74
23 0.39
24 0.39
25 -0.15
26 0.28
27 0.28
28 0.42
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.37
33 0.15
4 -0.34
5 -0.65
6 -0.65
7 -0.57
8 -0.36
9 -0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 acceptor
1 12 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
6 11 15 16 17 19 21 rings
6 13 14 22 23 24 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00016D6300000011

>  <PUBCHEM_MMFF94_ENERGY>
66.7696

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.741

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16982959476333155577
10366900 7 18271816726476503133
1100329 8 16184397959392528777
11595378 159 18196091277333415239
11640471 11 14117794751682502164
12156800 1 9287603895705824931
12596599 1 17240751913368726137
12633257 1 17749384811193526535
12778500 126 15504356804163048037
12892183 10 18337098081491310328
13134695 92 16414931751003396980
13402501 40 18128527168306757897
13583140 156 18272646857460561779
13726171 33 18196681598903034288
150020 26 18341336595511052499
15238133 3 18268717103791588508
17349148 13 15985094219763552485
17974551 9 18338217302497479538
18186145 218 16845304851236292087
20775530 9 14420624314605626624
21033648 29 17988627584904195112
23419403 2 17187264787229726422
23503958 8 18186800296582725731
23559900 14 18261115222573898543
2838139 119 12175324968831466250
3052486 1 17629784283084431072
4280585 95 8500450323485010672
445580 2 18056745555770625448
474 4 16056882454737672743
49207404 50 17987806361682976795
508706 21 18339644447795601237
5252454 2 17199944780328381353
7097593 13 18040711433558792659
8509985 295 18271518685257206000

>  <PUBCHEM_SHAPE_MULTIPOLES>
483.42
9.02
3.32
2.23
4.9
0.14
0.02
-0.84
-2.57
3.3
-0.68
-2.27
0.28
1.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1016.74

>  <PUBCHEM_SHAPE_VOLUME>
273.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
