137185905
  -OEChem-09042104113D

 33 35  0     0  0  0  0  0  0999 V2000
    0.4846    0.3907   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -3.1269    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -1.9252    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -2.6566   -0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.2105    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.9475   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -0.9588   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -0.6033   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -1.7851    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.2274    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -1.4933   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    0.8307    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3118   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    1.0671    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    0.4331    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.8042   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    1.2683    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    0.0309   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091    2.1953   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    2.9343   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    1.9606    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    0.2724    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    2.8945   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.5970    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -1.6038   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    2.0680    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808   -0.1341   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739    2.6837    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    3.9963   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972    2.8251   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    1.4315    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    2.3184    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -3.4993    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137185905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
9
5
7
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 0.47
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 -0.53
20 -0.15
21 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.45
4 -0.57
5 0.09
6 0.08
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
082D4A7100000001

> <PUBCHEM_MMFF94_ENERGY>
65.0925

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967523597760548192
10411042 1 17617377281796571643
10465860 228 18408886260989467140
11640471 11 18202010914740192225
12107183 9 18123467185688075427
12236239 1 18202560674548250054
12390115 104 18121234318169722244
12633257 1 17894619349277051314
12644460 14 18040708165457549602
12788726 201 17345765083944104233
13140716 1 18334575758888943050
13583140 156 17603579768572539971
13878862 14 18116693150648192997
13965767 371 18189596393587135584
14251764 75 18267882725154498201
14739800 52 17845072130395010584
14767858 380 18128519644145976663
14790565 3 18117285963562334460
15196674 1 18412262835391542697
15342168 16 18409733963127508221
15442244 35 18411416181373436070
15475509 35 16515964748707341586
15475509 8 18056497062491645206
17492 89 18341613732924377999
17810953 82 18339648832667676929
20157964 124 18336825300172160293
20510252 161 17690565612100467962
20715895 44 17981041913115762633
20739085 24 18187366502474882540
21033648 144 18260822713852344687
21033648 29 16878218680759462365
21421861 104 18041265588015128840
21503847 285 18337957792136143650
21524375 3 18342177825011038917
21864079 5 18341901792095625661
2255824 54 18409450258783319154
23184049 59 18334295348857932173
23558518 356 17971476457868764562
23559900 14 17775010037864915470
283562 15 17615121517928110082
335352 9 18409729569686908534
3472631 163 18131355194160505549
474 4 18408039628177022355
5048184 11 18338519762689627076
5104073 3 18334292080546309995
543358 83 18410856560072468716
6034566 193 17317903690902688828
6328613 192 18264213694192981140
633830 44 18341896298447430238
636775 72 17693656327104215832
7832392 63 18411698828981720182
8272917 22 18410295774397384318
84936 182 18271239546917044400
9981440 41 18266454493560875322

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
9.69
3.15
0.86
6.78
0.43
0.02
-6.36
0.86
-2.11
-0.04
0.37
-0.03
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.2

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$