163546
 OpenBabel05082101313D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.8472    1.2144   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -1.1370   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -0.1096    0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5139   -0.2254    1.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1502   -0.4285   -1.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6211   -0.2638   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -1.2509    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    1.0161    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.9153   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    1.2204    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.2559    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.1236    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9674    0.1814   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.4925    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.8620   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.5963   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.1578   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -2.2318    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -1.3829    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    0.9452    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    1.9622    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.7567   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    0.8974   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    1.4127    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    2.0703    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -2.2392    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.2535    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.2168    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.6403   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    1.1347   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    0.0909   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163546

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
11 0.28
12 0.56
2 -0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027EDA00000002

>  <PUBCHEM_MMFF94_ENERGY>
49.0113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18339643450735733319
12423570 1 13585862429703213454
12897270 3 18272940439738680572
12932764 1 18343024397541025635
13296908 3 18411425037590927139
13538477 17 17749108923853243123
13571099 22 18259984838399471231
14993402 34 17385731261496452118
15219456 202 18130509716377245322
15775835 57 17530686523700471669
16945 1 18409452522030338368
18186145 218 18336549322305007245
19422 9 13326585076343729645
20201158 50 18059859449867590463
21501502 16 17916598522228636016
230 275 18259705605479935736
23402539 116 18341881974778963981
23402655 69 18060134315422629453
23552423 10 18260548883516909682
23559900 14 18410575089775860234
2748010 2 17835520801116158617
3248919 1 17418376874332517803
369184 2 18409448081118478891
4047638 21 18409168801096935665
5084963 1 18263647272945037544
528886 8 17418372523462010060
57812782 119 18342171129141284463
7364860 26 18411133594174587610
8030462 33 18334021557514468850

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.03
1.31
1.08
3.66
0
-0.11
-0.53
-0.75
-0.19
0.15
-0.48
0.03
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
546.751

>  <PUBCHEM_SHAPE_VOLUME>
146.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
