5367719
 OpenBabel05082101313D

 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
    2.1161    0.9865    1.6284 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
    2.3468    3.2223    0.8827 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
   -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
   -2.1324    1.9609   -0.5855 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
   -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
   -5.6136   -0.9332    1.3250 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
   -6.0944   -0.8943   -0.3826 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
    3.8368   -2.7734   -1.4219 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
  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  0  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>
5367719

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0051E7A700000082

>  <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

$$$$
