106787
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -0.4125   -1.1769   -1.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -3.2555   -0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.8216    0.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9866   -0.1852    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.3874    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.9886    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.1263   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.4885    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.2787    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    2.9659   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.0704   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    0.8481    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -0.2401   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.9005    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    2.1222   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.2450    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.4041    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    2.5172    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    1.6085    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    0.0036   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.6908   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -1.3492    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -2.2034    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -0.5062    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -0.1894   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    3.5014   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.5151   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    3.7379   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    1.3414    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    1.6079   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -0.7324   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -1.0010    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    0.1892   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106787

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
18
35
25
2
32
38
26
9
28
20
31
19
36
23
17
5
21
4
3
37
16
12
24
29
6
11
27
22
15
14
8
30
7
33
13
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
7 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
6 1 3 4 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A12300000012

>  <PUBCHEM_MMFF94_ENERGY>
32.4154

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978786805432980132
10922049 32 18265616476890922161
12423570 1 8065472317576219941
13024252 1 16443061724711749545
14577589 140 18337113359022375824
14817 1 13791529601230150539
16945 1 17628667380811923763
20379382 53 16966046896091051943
20473742 2 17326321135149109309
20524608 308 18409446964627597952
20645476 183 18189071810649688556
20645477 70 16319757306769476550
20711985 344 18267002016033687440
20871998 184 18337122223307393200
21524375 3 18118394047321996184
21665056 4 18338513041487672126
220403 375 18119812413036928769
23419403 2 16484692606910546171
23552423 10 16899345031681962499
23559900 14 18201715099901486210
23728640 28 18266161873655779714
241688 4 15890247769681436306
2748010 2 18196389030072224982
3250762 1 17904216832036932107
5706482 22 18266448820035547408
598444 67 18126594265466683286
81228 2 18267851968581779617
81539 233 17829321393961255589

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.96
3.11
1.08
6.6
1.04
-0.03
-1.48
-0.13
-2.21
0.54
-0.47
0.11
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
501.653

>  <PUBCHEM_SHAPE_VOLUME>
152.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
