53424394
 OpenBabel05082101323D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -2.8195    0.5015   -0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.6557   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    0.1703    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.9339   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.9574    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    1.1777    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    2.0436   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.6574   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.4576   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.5909    2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    1.5162   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -2.7069   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    2.5984   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -2.1286    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.0311   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.2802   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    1.4676   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.7285    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.5720    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    1.6535    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.9853    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    2.5236   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    2.8389   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -2.1503   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -0.9689   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.1466    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    1.3777    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.1766    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    0.7756   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.0607    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -3.1947   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -3.4874    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    3.3562    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    3.0958   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    2.1657    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -1.7691    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -2.9022    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -1.3046   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -0.6585   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.4527   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.8936   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53424394

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
59
157
46
24
30
48
14
45
35
159
113
116
75
94
86
123
96
98
152
146
92
150
29
72
44
38
140
55
121
122
132
82
148
115
149
127
125
156
83
117
158
164
111
76
106
144
17
95
142
88
104
124
107
77
108
40
60
138
69
119
147
52
26
70
163
110
128
41
134
126
90
15
36
97
162
161
120
154
18
62
58
145
141
47
93
74
105
101
99
49
33
112
78
50
103
139
19
79
57
160
114
23
131
153
61
143
85
102
56
4
7
3
32
135
84
16
136
155
118
43
129
28
13
64
6
39
66
73
22
91
34
80
109
25
63
130
27
8
10
68
20
53
21
89
87
2
42
100
67
12
133
54
31
37
151
71
137
81
11
5
9
51

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.28
2 -0.57
3 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 3 4 6 7 11 hydrophobe
5 3 5 6 8 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
032F310A0000003B

>  <PUBCHEM_MMFF94_ENERGY>
31.1141

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.636

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18338515219004384310
12138202 78 18335133159765424652
12423570 1 11874624841897555337
12592029 89 18189619525942693056
12716301 132 15575297448678228881
13898156 1 17630350582721511329
14142880 1 17553187818989065426
14181834 199 18410294696339598407
14817 1 16328173999976453976
167882 2 18333729156853243916
16945 1 18412270501575817783
19010151 120 18192991517583495822
20645476 183 17464549976536642716
20671657 53 18266172825389757207
22112679 90 17560255617113464345
228727 97 17632028549208837921
23402539 116 17979337677959711142
23419403 2 13917606553939067035
23526113 38 17096383764419648406
23557571 272 17909545065644182022
2748010 2 18114757013186196599
353137 74 17916320487589431129
68419 9 17630356084727721673
6992083 37 17553217505639537098
7364860 26 18410851066471583270
81228 2 17764597516589119498
81539 233 18188484799941354436

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.22
2.94
1.5
1.56
0.31
1.17
0.43
-1.05
-3.92
-0.35
0.89
-0.48
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.29

>  <PUBCHEM_SHAPE_VOLUME>
186.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
