7710
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.1392    0.9161    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    0.0856   -0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.4264    0.8717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2372    0.9305   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.0794    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    0.3320    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -1.3280   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.8146   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -0.0649   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    0.2428   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.2757   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    0.7934    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    2.0257    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.6991   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.3772    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -1.6847    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.5983    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.7553    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -2.1961   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -1.4336   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.5295   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    1.9095   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.6380   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.5683    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -1.7275    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -1.6438   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -1.6344   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  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 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7710

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
27
56
8
48
25
59
16
2
47
49
23
57
20
54
6
15
44
10
61
26
4
5
55
36
35
52
3
11
53
50
39
17
62
33
42
22
58
34
43
32
28
18
14
45
37
40
46
29
30
12
21
13
38
41
31
7
51
19
9
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
4 4 6 8 10 hydrophobe
5 1 3 5 7 9 rings

>  <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>
00001E1E0000001B

>  <PUBCHEM_MMFF94_ENERGY>
6.9111

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11312063166351793531
11031198 65 14707202210780051088
11062470 55 18413389856110925708
12251169 10 10015580622954973633
12932764 1 18130239262576909488
13549 16 18261105257880435117
13897977 13 9079116665368213279
14251717 144 18341611473924112766
177051 138 17704357641525839014
18186145 218 16443344308212015636
18619055 16 18337957891152499972
20201158 50 18341898480686519934
20211469 26 17775568632773959892
20279233 1 18410295835165171504
20645464 45 12324232862992567289
20645476 183 17603580863346511059
20645477 56 17822291348256386749
20645477 70 18410295796500345142
20653085 51 17167865313270169333
20671657 53 18131351933699890672
21119208 17 18040714762258290588
21652331 79 8862938377480921982
22169311 21 18340482365649741514
22485316 2 18272366495053960452
23402539 116 17988921146341272141
23559900 14 18341888641238360816
3248919 1 17131569300776881456
57812782 119 17418374701126454252
93112 12 18261115209615046044
9882013 296 13758351181159306922

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.3
1.27
0.88
4.5
0.33
-0.05
1.09
1.91
0.24
-0.01
-0.33
0.02
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.9

>  <PUBCHEM_SHAPE_VOLUME>
131.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
