5365818
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    2.1168    1.5704   -1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -2.2021   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -1.7596    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.0798   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    0.1967    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    1.3653    0.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9529   -0.6924   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.4675   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.5139   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.0900    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    1.5362   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.9289    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -2.9916    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -2.6398   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -1.5005    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -2.6313    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.4554    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.2658    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -0.9498   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -1.8213    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.6838   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.2966   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.6745    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.4506    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    2.0377    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    1.7514   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.1870   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.4666   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.1655    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    0.1966    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    1.8404    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    2.3206   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  1  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365818

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
12 0.14
17 0.15
19 0.15
2 0.14
3 0.14
32 0.4
4 -0.28
5 -0.29
6 0.42
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E03A0000007E

>  <PUBCHEM_MMFF94_ENERGY>
25.6967

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18337943520070647221
13380535 21 18267324155681810595
13618510 140 18409165493719300093
13693222 7 18412833507427266921
14614273 12 18196367241729447611
15276787 5 15937513880489777553
15279308 100 18335420106261347590
15775835 57 18343581845773365461
15852999 172 18268967891242384347
16945 1 18055633919292242019
17834069 15 18335124402553786010
17834069 17 18193585353004971417
19973954 147 18411141380443840875
20233049 118 17971193616970699382
20511035 2 18413107273159526262
20711983 138 12686460363140631148
21028194 46 18339355374357053497
21130352 189 18192147101221796782
21524375 3 18410849997141063227
21947302 44 18272370879867572446
22802520 49 17916327046025285756
230 275 18410007728094317536
23402539 116 17981307203974901711
23419403 2 13280523158628248255
2748010 2 18411707598867355023
305870 269 18335126588412837642
5084963 1 18412824664353426407
63268167 104 18123751950525487827
8050 44 18270952557007062169
81228 2 17906459075248210067

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.81
2.32
1.1
0.56
0.65
0.07
-2.32
-0.16
-0.46
-0.12
0.21
-0.43
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.965

>  <PUBCHEM_SHAPE_VOLUME>
150.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
