21918450
 OpenBabel05082101323D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -4.5445    0.2305    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.4150   -0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1661   -0.8505    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -0.8447    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.0880   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -0.1657    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -0.1500   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -0.4884   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    2.0038    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    0.1565   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -0.5644   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -0.9547   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -1.9399    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.6339    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.6316    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.9339    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    1.3785   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.2993   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.9159    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.5384    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.9393   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.4403   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -0.1585   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.5749   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.8078    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.9238    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    3.0455    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.1879    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    1.2470   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -0.1008   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -1.6448   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21918450

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe
3 2 3 5 hydrophobe
3 3 6 8 hydrophobe
4 2 4 5 7 hydrophobe
5 2 3 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
014E72F20000001C

>  <PUBCHEM_MMFF94_ENERGY>
12.5402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.567

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18059855077759688223
11062470 55 16805040718078466742
12119455 92 10087644775444924865
12932764 1 18115005490208636447
13380535 76 10159699114177652621
14123238 8 15574715806826544863
14993402 34 18343015614369893719
15048467 5 17530683199691170965
18342897 14 18335139778647533665
187816 3 18187368731415151002
20671657 1 18119535585690002157
20724930 37 11887956553238071010
20871999 31 18266459995746693198
21256008 23 18409452492229240003
21293036 1 18113900468090210470
21501502 16 18055357929342144210
22485316 2 16845568721368955046
228727 97 18261393317448095032
23402539 116 18201714050642504550
23557571 272 17988935423002377284
265663 24 11815894552616503549
58734987 51 18202845444060652833
68521 5 18340208496638748949
69090 78 10809343351788192408

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.66
1.31
0.91
0.57
0.73
-0.06
-0.94
1.11
0.12
-0.2
-0.31
0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.172

>  <PUBCHEM_SHAPE_VOLUME>
141.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
