106735
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -3.2547   -1.0413    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    0.9988   -0.2443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9341   -0.4099    0.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9207    1.3253    0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0752   -1.4832   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -1.1103    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.1519    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    2.0616    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    2.5114   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -0.7745   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -2.2299   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    1.0199   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.4350    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.6050    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -1.7021   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.4145    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.3617    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    3.0609   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.8641   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    2.0855    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    2.7312    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    2.3062   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    3.4221   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -0.7881   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -1.8836    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -2.7024   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -2.9885    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 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>
106735

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
15
18
2
17
19
12
14
9
1
11
6
5
8
7
16
20
13
4
3
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.14
17 0.15
24 0.06
3 0.06
4 0.14
5 0.14
6 -0.28
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A0EF00000002

>  <PUBCHEM_MMFF94_ENERGY>
14.7048

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121779697158331804
12423570 1 8244259114258632002
13380535 220 18264493892572043292
14817 1 13084956160647939436
161256 15 18411702109877824396
16945 1 18338794623521865670
17990270 104 18409162203647348027
193761 8 18410855425837423944
19973954 147 18410571764864466141
20645477 70 18337100293922278831
20871998 184 17913481346734816190
20871998 22 18341898437526129646
21040471 1 17546441640747965336
21501502 16 18410860914800178097
2334 1 18339357466264680346
23402539 116 17548678704354661605
23552423 10 18408887351620990509
23559900 14 17694214475336382246
241688 4 18193553368104001736
2748010 2 18268700619954623590
5084963 1 18202283601913206330
528862 383 18191014810340314170
528886 8 17978788244141360360
66348 1 18124025728667356036
7364860 26 18341895233633104848
81228 2 17835798599706196506

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.54
2.77
0.68
1
1.21
0.01
-1.95
-0.12
-0.69
0.21
0
0.05
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.865

>  <PUBCHEM_SHAPE_VOLUME>
131.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
