245572
 OpenBabel05082101313D

 50 49  0  0  0  0  0  0  0  0999 V2000
    3.7431   -0.4317   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.7185   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -2.2083    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -1.9547    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -1.3516    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415   -0.5465    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -1.5966   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -0.1838    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.7228   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    1.1887    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.9878   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229    1.5435   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.1483   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981    2.9437   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.5995   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.1369    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    1.2335    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    0.7677    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -3.2663    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -2.0498   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -2.1625    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -2.6828    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -0.2900    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -1.5483    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.4935    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    0.1993    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.4090   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -2.6536   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.9494    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -0.1882   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    0.3353   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.9259    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    1.9533    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.2143    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.7843   -3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.0496   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417    0.8176   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0638    1.4851   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.9112   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -0.3966   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    3.0285    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    3.1774   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    3.6942   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -0.7314    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.1678    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    2.1209    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    1.5416    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    0.4883    3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -0.0985    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    1.5679    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  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
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  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>
245572

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
9
56
123
122
16
130
87
50
19
91
47
118
89
41
128
115
5
98
112
79
90
113
17
97
35
78
68
96
127
119
3
75
120
83
29
69
6
37
82
77
27
54
73
84
34
57
26
114
22
124
63
101
30
18
110
14
32
38
100
88
7
25
129
40
46
49
132
28
11
31
70
125
42
67
108
93
61
80
72
105
44
20
36
21
65
10
126
48
59
53
94
117
33
85
121
58
60
2
24
55
23
66
43
116
74
45
106
71
92
131
4
107
8
99
64
104
103
39
111
86
52
95
81
102
15
109
13
76
12
51

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

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

>  <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>
0003BF4400000009

>  <PUBCHEM_MMFF94_ENERGY>
1.4775

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10811444 77 17703781565541218096
10883706 17 9367080973562193568
12107183 9 16877947152425868243
12778500 126 18040711438270283960
13878862 14 17561365054975020900
14123256 34 13262669327787612018
14251758 9 17022901241993572719
14251764 30 9223221937049891389
14428016 545 16588296151384677797
14455015 7 12901543580686779910
14528608 73 14836414622484986906
14767858 380 14548735110216921087
14774955 27 16415489272249972494
15350500 185 17917699202098137625
15350500 55 18059569226823531936
16079462 125 18202289108267046935
193927 3 12180119921216678014
195137 95 18340759356185340321
20567600 254 17703791435960989238
20765182 40 18260545602837330093
21054139 6 13542190424452773526
21095086 4 10665233622690136113
21150785 3 13686296893829361776
21196832 93 14835820934009733485
21315763 76 16702305689253866306
22765269 38 17846498136139538263
2748736 6 18334580118787202845
312425 54 17023183876953864096
5104073 3 16878516750893588423
5283384 27 17704346693453910512
53917941 68 17989486351126514559
9980921 177 17970066651859057819
999808 66 12901540239296734312

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
21.4
2.45
2.15
2.12
0.62
-0.24
19.31
-7.33
4.3
0.05
-3.18
-0.13
3.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.677

>  <PUBCHEM_SHAPE_VOLUME>
228.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
