119831
 OpenBabel05082101313D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.5368   -2.2392    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -0.7107    0.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1358    0.5686   -0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2405    1.7748   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    1.0131    0.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2746   -0.0732    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -1.5114    0.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6236    0.6007   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.4984   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -0.4201    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.1660    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.1851   -0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8356    2.6753    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.7341   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -2.4918   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.5974    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    0.4668   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.7332    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.3553    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.8045    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -2.0744    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.5857   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.2783   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.5748   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -1.3002   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -0.8028    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.0440    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -1.2212   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    2.1293    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    3.2964    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    3.3656    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    3.5470   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    3.1698   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    2.1951   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -3.3581   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -2.0254   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -2.8767   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -0.0106    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    1.5600    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.0617   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  1  0  0  0
  8 10  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
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  6  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119831

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
6
5
4
3
7
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.28
12 0.42
16 -0.3
38 0.15
39 0.15
40 0.4
5 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001D41700000006

>  <PUBCHEM_MMFF94_ENERGY>
110.3413

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411982425292570787
11086676 242 18336554798040332081
11132069 177 18340194250653688896
12138202 97 17107911924825014596
12382932 28 18412819175132014770
12423570 1 8227629975761901444
12524768 44 18340204098518033998
13132413 78 18341332292027252444
13140716 1 18268144438643132585
13172582 1 18341052921747605497
13380535 220 18266742561391460485
14178342 30 18340194310451071259
14817 1 10920953759005670720
14993402 34 18342176644116643509
15001771 113 18340494344044699490
15490181 8 17541098005467840761
15852999 172 16747321563125935948
15881359 60 17909238339789353543
16945 1 18343580750319178873
19868273 325 18410291372156139102
20510252 161 17910668766057757672
20511035 2 18270400628308662605
20559304 39 18339646762329513647
21501502 16 18264492969581167067
22344851 262 18411980290604050059
22344851 341 18055636371713144089
23184049 59 18268719307584168961
2334 1 17979070818793261409
23388829 49 18054775445524032975
23419403 2 16189942062202277879
23463225 33 18339925909280975591
23552423 10 18120937471446562605
23557571 272 17984711009239780406
23559900 14 18271806779691181750
2748010 2 17187004189883663382
2897 32 18051409861900666989
305870 269 17978502358333645345
34934 24 18409161099888245168
427121 178 15692972487488655961
528886 8 18410570699512090803
53812654 25 18341045237819075736
63268167 104 18409450293010942009
6992083 37 18340495473842573209
7364860 26 18270399537001919033
7832392 63 18341896311680510665
81228 2 18119813508338024552

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.01
2.91
1.07
1.03
0.8
0.05
-1.65
-0.48
-0.27
0.5
-0.09
0.33
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
683.85

>  <PUBCHEM_SHAPE_VOLUME>
187.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
