94178
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    0.3605    2.4492   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    1.8123    0.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6538    1.5164    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.5693    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    0.5302    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.4836   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.4703    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.3062    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.4440   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.6671   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.6208    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.2286    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -0.4782   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -1.7192   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -1.3146   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    2.5220    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    2.4497    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    1.2084    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.2938   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.4314    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -0.2484    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    1.0413   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    3.2832   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.7429   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.4371    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -1.8795    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -0.5442   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -2.6140   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -2.0320   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94178

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
5
7
13
8
14
4
11
10
2
3
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
19 0.15
2 0.42
20 0.15
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00016FE200000009

>  <PUBCHEM_MMFF94_ENERGY>
51.9584

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18201436956585293398
11471102 22 12967133774552665858
11578080 2 18201704150733195569
11640471 11 11097848635742736075
12251169 10 13901902327874784111
12553582 1 18342181054779362323
12633257 1 14045747036190856503
12696612 119 13254790278396097210
13299463 15 17386010580378318689
13571099 52 10375880653676498641
14817 1 16092967086342235921
15276787 5 14692299399785492670
15375462 189 18200885066119678034
15906896 17 17905048053947978313
16945 1 18188776183212541801
18186145 218 11819268923621423426
18522851 268 17095528408734678559
18981168 100 10737571535983486305
19766037 51 18335709359592915427
19837323 101 13551481323656911025
20291156 8 18343588433968386991
20361792 2 18341889688561144613
20645477 70 18196643219586174959
20711985 344 18194108621360347569
21713013 43 17676494964237091187
21731516 1 18343864411392012575
22445834 79 17845658186923868979
22802520 49 15719672043898366035
230 275 8142097480225812666
23402539 116 18261963951456795942
23419403 2 15300184160261948216
449060 23 18201449047039486070
5262128 65 16298394560303010038
81228 2 18123455090765316328
94968 8 18336548334199077219

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.3
2.02
1.45
0.37
0.62
0.1
-3.41
0.76
-0.46
-0.04
0.3
-0.09
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
649.686

>  <PUBCHEM_SHAPE_VOLUME>
166.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
