243691
 OpenBabel05082101313D

 50 49  0  0  0  0  0  0  0  0999 V2000
    3.7584    0.3264    0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -1.0724   -1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    1.7105   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    1.1133   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1372    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.5837   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    2.7458    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406    0.0553   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    1.7797    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862   -1.1603   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    2.4284    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -1.7079    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    1.4957   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -2.8634    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -1.7345    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.8179   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907   -1.9647   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -3.0549    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    0.9559   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    2.5719   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.2987    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    1.8727    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.2726    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    2.8744    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.3927   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -0.2084   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    3.0645    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    3.6492    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.2198   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.8573   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.4791   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    0.8720    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -1.9538   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724   -0.8912    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.3500   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    2.7024    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -2.0461   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4494   -0.9123    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    1.2631   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.0003   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -3.6872    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8115   -3.2437    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -2.5447    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.2590    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120   -1.0118   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -2.5918    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -2.4544   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -3.7109    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -2.8845    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -3.5852   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243691

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.06
16 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
3 15 17 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0003B7EB0000003F

>  <PUBCHEM_MMFF94_ENERGY>
10.1838

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11809386 21 18265609892843188121
13073987 5 18272369806395449745
13533116 47 18341612667581947705
13955234 65 17912920870899530673
14123256 34 18272937089980824638
1420 369 18131348579409579732
14251751 18 18408318861239041429
14251764 30 18334575754989185677
14429380 30 18340204090450208922
14480069 147 18335137588109088091
15019793 15 18051128396047894491
15342168 16 7997970180511565625
15537594 2 17988079023160170557
193927 3 18201721730112893781
20398071 356 18412547613383012679
20621476 21 17895761837307959691
21095086 4 18262244417000816811
21315764 119 17749944454496864837
22765269 38 9151184138616496361
22849339 104 16298676104853408931
270888 7 8790877484796938036
2748736 6 8862947147920061455
2916195 48 10663831788952210821
3089732 80 18335142042169587131
33382 64 18340771550156532817
439807 62 18334576837289406279
465052 167 18272373091680960156
5104073 3 17918276450362152433
59682541 35 18200858627545937010
59682541 52 14707479236186396402
7062679 13 18410290302846529929
7970288 3 18340201873962559378
88748 71 18412824685754533349

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
18.93
3.94
1.13
15.98
0.88
-0.13
21.31
-0.53
-1.27
1.47
0.55
0.01
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.864

>  <PUBCHEM_SHAPE_VOLUME>
228.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
