161573
  -OEChem-04262411593D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.2216   -0.9700   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.0150   -1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.0510   -0.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9063   -0.3701    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.6350    0.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4835    2.1055    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.5058    1.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7850    1.3576   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.8945    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -1.3226    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    0.2307   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.2008   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -1.0662    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.1080    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -0.6900   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -2.7435    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.3584    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.4994    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    3.1134    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    2.0837    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.4873    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.5180    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.2904   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.6551    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    2.0650   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.4835   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.0968   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.4608   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    1.0712   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    2.1947   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.0625    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.8910   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -2.8656    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -3.4435    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -3.0621    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    0.9359    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.0021    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161573

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.28
13 0.14
14 -0.12
15 0.71
16 0.14
17 -0.3
2 -0.57
3 0.14
36 0.15
37 0.15
4 -0.28
5 0.42
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0002772500000001

> <PUBCHEM_MMFF94_ENERGY>
36.0159

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.498

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342736312815400803
10967382 1 18409173203338226538
11132069 177 18131627859662893712
11471102 20 18334013891008362529
11578080 2 17912325862972289929
12236239 1 18272937119665683315
12423570 1 9031960858231805620
12553582 1 18411697647465073066
13132413 78 18412830157252958377
13140716 1 18335985388809499722
13221675 6 18341621390507207347
15375462 189 18413390921194081299
15536298 74 18273216404704945216
15775835 57 18271535259493900761
16945 1 18334852835713296616
18186145 218 18261114114271739574
19786989 88 17169284817062186997
200 152 18410845547370126974
20559304 39 18339086982045931434
21267235 1 18340220608404007490
21501502 16 18191305966621754960
22112679 90 17988922284253995217
22445834 79 18339366244935117130
2334 1 17977105987356446258
23388829 49 18411700946073555984
23402539 116 17918274255369619260
23419403 2 17182995589764090096
23463225 33 18341055111964655113
23557571 272 15769776879661625463
23559900 14 16271659914136791844
23598291 2 18273216417389393573
25 1 18187366549234219586
2748010 2 15887713395506071362
34934 24 18343864394338939009
53655031 270 18411705357189656856
63268167 104 18408318904009177544
7364860 26 18270688567243042602
77492 1 18272652350449102011
81228 2 17036390901009502866

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.74
2.17
1.21
1.68
0.38
-0.43
0.86
-0.12
-1.17
0.34
0.62
-0.05
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.205

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$