94579
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.9048   -1.5926   -0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.1963   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    0.5044    0.6700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6839   -0.4915   -0.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1633   -0.6826   -0.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4971   -1.4059   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.1493    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    0.9879   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.5283    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.9877    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    2.1686   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.8852    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.0846   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -1.7826    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.1365    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.5586   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -0.4040   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -2.3062   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -1.7756    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.6676    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    2.2103    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.4783   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.5059    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.9155    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -2.0335   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.3972   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    2.8386   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.4579   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    2.7952   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    2.6338    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    1.4384    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -1.6298    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -2.8482    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -1.3632    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94579

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
3 0.14
30 0.15
31 0.15
5 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000171730000000A

>  <PUBCHEM_MMFF94_ENERGY>
40.4473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17111002639131312485
10618630 7 18339645645500723755
11086676 242 18271258191164205066
11132069 177 18270400486316253066
11206711 2 18412544275908256124
12032990 46 18337112379342830771
12524768 44 18125147483920267090
13024252 1 15357992117889855181
13380535 21 18125736594730647254
13380535 76 18126564518380434879
14614273 12 18264765450389854021
14817 1 13957266908952571365
15775835 57 18192155888830541748
161256 15 18271804691508784120
16945 1 18129940220883089352
17844478 74 18410299150384266187
20201158 50 18271801302785070230
20525323 117 18272928285065706878
20711983 138 18410851092478848155
20711985 344 18262501612036233769
20871998 184 18202286870378011439
21501502 16 18412549807942489368
22721475 48 18342178890184137546
22802520 49 18412261726925989996
2334 1 18341050800028765736
23402539 116 18340476833368426319
23493267 7 17821997688826365099
23552423 10 18335421283309155288
23559900 14 17985260778197130146
241688 4 18407760326316899281
2748010 2 18340194288891734381
353137 74 18335134314984857586
5084963 1 18408879620896226436
5255222 1 18194397797271357808
6333449 129 18270115712672874572
81228 2 18409453557185918177
8809292 202 18335422378325817147

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.88
2.31
0.98
2.21
0.46
-0.03
-2.19
0.34
-1.24
-0.01
-0.22
0.3
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.497

>  <PUBCHEM_SHAPE_VOLUME>
161.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
