161557
  -OEChem-09272321033D

 35 37  0     1  0  0  0  0  0999 V2000
    0.4841   -0.8663   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    2.7034    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.8240   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.6937   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.6195   -2.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -0.2386    2.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -3.0470    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531   -0.6695   -0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    0.3142    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2449    1.5438   -0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6968    0.0505    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.7267   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.4821   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -0.7427    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.0255    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.1659   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.5264   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.9297    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -0.4084   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -0.2172    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.6629    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.8887    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -0.4340   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.4592    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.4479   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.1948    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.1596   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.8842    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    3.4457   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -0.6364    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    2.4523   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249   -0.7708   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -0.0688    3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -3.7977    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -0.6496    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8 23  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161557

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.34
11 -0.14
12 0.42
13 0.09
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.68
20 0.08
21 -0.15
22 0.08
23 0.08
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 -0.53
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 1 9 10 12 13 14 rings
6 11 15 16 19 20 23 rings
6 13 14 17 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
999

> <PUBCHEM_CONFORMER_ID>
0002771500000001

> <PUBCHEM_MMFF94_ENERGY>
62.1068

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.945

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17847062203333004799
10411042 1 18265895749256259194
10622 236 17915430939918355751
10912923 1 17775286075207209819
11471102 20 18408322215819417772
11796584 16 16371276737054841122
12107183 9 17911250416298916073
12236239 1 17917995001281098195
12553582 1 18411986836551089990
12616971 3 18202284675644649546
12623949 98 17246432102434612435
12670546 56 17775565355534877097
13134695 92 18410008853523936060
13140716 1 18122907800958696168
13533116 47 18343581871590479859
13544653 18 18335423430734794124
13760787 5 18413107255747262582
13782708 43 17531256097248111019
14386348 63 17676489462488876003
14739800 52 16557892572044621096
15196674 1 18410012091966057248
15375462 189 18202566180944477472
15788980 27 18410854343711023471
15961568 22 15503228941138607948
17349148 13 17917709114988210271
17357779 13 18186793660642242060
1813 80 18271538489541234446
18186145 218 17385442103071064697
18222031 100 18341890754077381594
200 152 18342171163791088685
20028762 73 18201433649693500494
20511986 3 17917982889310079249
20645477 70 18261387866828751554
21033648 29 17822278120173755661
21065201 7 16153422844247765827
21267235 1 18411706452754691222
21641784 216 17969240975036796876
221357 26 18260818290236801653
22182313 1 18261656105175575436
23175994 123 18041001734988578893
23402539 116 18339921502581258914
23557571 272 14476694021928073313
23559900 14 17095522885527840666
2871803 45 18114462267182391562
312423 11 18265627498193241396
314194 84 18411981351719857170
345986 75 18130505224105231016
34797466 226 16588035618515931286
46194498 28 17531245123179031389
474 4 18126563655166465808
5104073 3 18337110051744805328
5281201 14 17676488345412322636
573450 72 17132114645659258999
602551 16 15410607137839160086
7064713 232 17060335184686620606
77492 1 17846784044007743077
7970288 3 18338233743717463650

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.21
2.29
1.27
4.16
0.54
0.09
-4.63
-0.31
-3.77
0.05
2.56
-0.23
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.581

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$