62388
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -0.2022    3.7092    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.2044   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -3.0826    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.3516   -0.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2660    1.2870    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1192    1.0819    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    2.5411    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    2.6458    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.0449    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    1.1399   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.1832   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.9216    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.3160   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -1.6390   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -1.9036   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -1.4615    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    0.2918   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    1.1643    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    0.8015    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.9865    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    2.7514   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    3.2223    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.5945    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.9902    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.2353   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    1.9609   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -1.0739   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    0.5780    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -2.1971   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634   -2.2278    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -0.8943   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161   -2.4379    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136   -0.9332    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.2237   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -2.7734   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -2.2062    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  3  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62388

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 -0.29
12 0.66
13 -0.29
14 0.14
15 0.28
2 -0.43
27 0.15
28 0.15
3 -0.57
5 0.06
7 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0000F3B400000083

>  <PUBCHEM_MMFF94_ENERGY>
32.8764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18187924049280863795
12107183 9 18270692948763689475
12403259 327 14476956783447919535
12553582 1 18340195302678680855
12841375 25 18411982438309361055
13140716 1 18268701715097691121
13533116 47 18198062676687641227
13911882 115 17827370087640329675
14251717 144 18265891539739623931
15442244 35 18341052930849606825
20645476 183 17112141733388360284
20645477 70 18264191682226496159
20871998 22 18412258441402868917
21041028 32 18343584023327091785
21197605 99 17326619601486844387
21665056 4 17041477211760969607
221490 88 18336271257416655291
2255824 54 18049721012426031589
23530152 11 17688309405502702349
23557571 272 17624961752360627226
23598291 2 18129401370297257753
238078 22 18266748990962751414
2748010 2 18268124514279322676
3060560 45 18121215651888471589
3071541 250 18412266137973603636
3323516 105 18335703883493639471
33824 294 18192426587992750251
3421961 26 18411418436294726067
4416823 128 18410012122252264127
458136 41 17976268146664192813
54173680 148 17906447732022744568
6443956 14 18408886273848274709
7364860 26 18339922744058604207
81228 2 17693069895650833641
8272917 22 18267589190177709997
9709674 26 18191023611509545243

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.48
3.81
0.79
10.91
1.55
0.04
-6.77
0.25
-3.12
-0.31
-0.12
-0.13
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.583

>  <PUBCHEM_SHAPE_VOLUME>
186.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
