162936
  -OEChem-10071912563D

 36 38  0     0  0  0  0  0  0999 V2000
    0.1795   -2.4998    0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502   -0.6121   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -0.5299   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.3050    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    1.7662    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.2394   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.5539    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.1006    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    2.2903    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.0270    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.6225   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -0.1325    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -0.1250   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -1.3753    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.9047   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -1.5083   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.3763   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    0.6587   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.7702    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.4253    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.7845   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.8801   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.5155    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -1.6066    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    3.0337    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    2.7120   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.3847   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    1.6949   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    0.8677    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.8346    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    1.8195   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -2.4957   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -3.2807   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    0.3508   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828    1.2189    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    1.2759   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 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
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162936

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
7
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.14
11 0.06
12 0.06
13 0.45
14 0.08
15 -0.15
16 -0.15
17 0.08
18 0.28
2 -0.57
3 -0.36
31 0.15
32 0.15
33 0.45
4 0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
5 4 5 8 9 10 rings
6 4 6 7 11 12 13 rings
6 8 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
18

> <PUBCHEM_CONFORMER_ID>
00027C7800000001

> <PUBCHEM_MMFF94_ENERGY>
59.0284

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411420613753435290
11471102 20 18410292531744704388
11578080 2 12976114787492485423
11806522 49 18343019995035906480
12011746 2 18410015442245990710
12236239 1 17561366184118701265
13140716 1 18196085762964094288
13581323 91 15985386681393135373
13583140 156 17023187158498983560
13862211 1 18411697678004643114
14251717 144 18412262843950023651
14576447 43 18201427117042188895
14911166 2 18411138056486988732
14993402 34 18060415820068121583
15196674 1 18339646633232302082
15219456 202 18113899334218772791
15309172 13 18412833485884027578
15848702 151 17560811982855582150
16945 1 18342455941629324536
1813 80 17917163740120410428
200 152 18343299262742324857
20201158 50 18260831479738372003
20279233 1 17967820439629155467
20344682 1 17822007610079564895
20645477 70 18337106761821104230
21029758 11 18343584057676462832
21267235 1 18342747320547594103
21501502 16 18122626046297141928
221490 88 18193840581352633651
23175994 123 18335708238479915701
2334 1 17907860952926493450
23402539 116 18272930509985295388
23402655 69 18338508647794085941
23419403 2 17317077888618455849
23493267 7 17676482826411216424
23557571 272 17167858634548538885
23559900 14 17604145931335753866
2748010 2 18052260884433374008
2871803 45 18410012092134563566
296302 2 18187085022696665805
4072396 5 18261375725135541330
474 4 17415825032557173336
474229 33 18411138052239831846
5104073 3 18339361838631020432
537710 114 18410016550437470788
77492 1 17489588969883067025

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.24
1.81
0.99
2.32
0.03
0.03
0.56
1.02
0.63
-0.15
-0.93
-0.07
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.525

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$