613246
  -OEChem-12282221493D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.1286    2.2203   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    2.9378   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    0.1738    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.9087    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.8765   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.2314    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.3010    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -1.9403    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.1470   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -1.2496   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    2.2842    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.0114    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.0085   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -3.4311    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -0.5733    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.5763   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.8671   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.7964    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    0.6675   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -1.7824   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    2.9219    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.2334    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.2283   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -3.8166    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -3.8368    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -3.8065   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.8001    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.8055   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -1.3226   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
613246

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.31
10 -0.15
11 0.16
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.31
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
5 0.31
6 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00095B7E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9922

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410014312738819678
11471102 22 16486973977684840338
11578080 2 17460283699406318084
11582403 64 16330123000396171616
12236239 1 17676491605809340942
12363563 72 18267866266596739455
12500047 106 18267016146871762492
12553582 1 18337959003306813207
13083527 12 17405116995792604250
13140716 1 18267869561131574075
13538477 17 18259984847184383308
14115302 16 18187082870928645815
14790565 3 18266757800389880249
15279307 12 18042687187371488794
15375462 189 18040999556949380730
15669948 3 18334861589041151710
15848700 24 18271800267871765463
16752209 62 18262506010224994213
16945 1 18410573959561177313
17804303 29 18342459248479783979
18186145 218 11819263426384992374
19049666 15 17701543892222335678
19591789 44 17764321543786956515
20028762 73 18129950104553378007
20510252 161 18200029530077918824
20645476 183 17822016367565256375
20645477 70 17474382956174135415
20871998 22 18195809802192680387
20905425 154 18198346147742989502
21452121 199 18051684744202876467
21634736 98 18187936135249619444
21650355 55 18338784672061743480
23184049 29 18265891556576640723
232386 152 18335980956155213030
2334 1 17978228584480891355
23366157 5 17827074309884459181
23402539 116 18271515434425723749
23419403 2 17253097358700905116
23557571 272 18272654537294493320
23559900 14 18270681957736559262
23598291 2 17532384075718261478
2748010 2 18195239155858324645
3084891 72 18339074892045425815
43471831 8 18120090576873669587
465052 167 18042427849183690771
568465 68 17346600789810607678
58807428 26 18051699845613760337
5902787 121 18337669848859615850
7364860 26 17837775890885452369
74978 22 18264768929640586479
77492 1 17604154722869921380
81228 2 18341338811797975553
8809292 202 18413673495561126022
90525 40 18115872892897128434
9709674 26 18271812259600245862

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
6.36
2.85
0.96
3.55
0.01
0
-2.96
0
-2.79
0
1.01
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.015

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$