118134
 OpenBabel05082101313D

 36 37  0  0  1  0  0  0  0  0999 V2000
   -2.3627   -1.8311    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    0.9032   -1.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0212    1.4423    0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6731    0.3943   -0.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4041   -0.1241   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.8841    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.8194    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    0.3504   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.5045    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -0.6664   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.8360   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.8110    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.1122    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -1.9173    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.7562   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    2.3571    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.2748   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.0501   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -0.3664   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.1724    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.7871    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    1.2417    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.0211    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    0.0642   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    1.1507   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.0074    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.2805    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.9432   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -1.7638   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.8730   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    0.0061    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.8010   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.8530   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -1.7458    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -2.6581    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -2.4123   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  6  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118134

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
21
13
12
17
22
23
10
25
2
14
5
9
19
16
18
4
15
11
20
7
3
8
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
12 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 10 13 14 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001CD7600000015

>  <PUBCHEM_MMFF94_ENERGY>
33.3754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 12685084844134929661
11471102 22 17989204875895829098
12202030 40 18189610717028150355
12251169 10 17060347335338524107
12382932 28 16558476292164277712
12423570 1 14566696642069129549
12491281 212 11095888116373958242
12696612 119 17275106171295451272
13024252 1 12829502423773342069
13296909 8 14405178478279457429
13299463 15 17385445427164670891
13764800 53 13326858841965199591
13839132 238 12391250304297533841
14817 1 12278203050231586061
15076042 46 17698171646967809984
15309172 13 16702302343258006150
15775835 57 10519714353695823043
15906896 17 17912370827169248441
16945 1 18187372008179811788
200 152 18341321236897204542
20201158 50 18334572447305516826
20653085 51 9223226330210591312
21028194 46 8142078749947255352
21061003 4 18271527588793066984
21524375 3 17120014253697408032
22112679 90 16342857797039412169
23402539 116 14706924030533944902
23557571 272 17097484547611100981
23559900 14 18041545967896264088
305870 269 11815353562788902572
369184 2 18271524178430726357
528886 8 12468350249970437388
568465 68 18339078302049148418
81228 2 17984983691796177704

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.96
1.75
1.45
3.48
0.09
-0.14
-1.95
0.24
-0.07
0.61
-0.96
-0.12
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
572.246

>  <PUBCHEM_SHAPE_VOLUME>
163.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
