121677
 OpenBabel05082101313D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7483    0.6422   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.5936    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    0.4409    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.8283   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    1.8790    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -0.8674   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -1.9090    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -2.0335   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.5246    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.0635   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.0261    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    1.3176    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.1917    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.5794    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.5485    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    0.9648   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    1.7097   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -0.0337   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    2.8166    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    1.9260    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    1.8525    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -2.7853    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -3.0001   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    2.5487    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -2.0714   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    2.1771    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -1.0705   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.6635   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.3386    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121677

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.14
12 -0.15
13 0.14
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
6 0.03
7 -0.29
8 -0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001DB4D00000001

>  <PUBCHEM_MMFF94_ENERGY>
38.8382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194968430841819072
11206711 2 18335698402967709542
12138202 97 17968078794955096087
12382932 28 18340770338727419888
12423570 1 10341106480839477093
12932764 1 17676485038693796488
13024252 1 14779546790253476425
13380535 76 18340206280698842099
14614273 12 18186795864139754295
15076042 46 18342464793293274977
15775835 57 18040997302080941912
16945 1 18412829113617635778
17844478 74 18041287676493757587
19973954 147 18339363083986990488
200 152 18131058381570283127
20510252 161 18272938249199878064
20871998 184 18201444730434031303
21501502 16 18266184013890137828
22802520 49 17843422695064428038
2334 1 17618224352462857546
23402539 116 18272641355696639533
23463225 33 18335421257882353346
23552423 10 18116714225682889854
23559900 14 18342460301933870134
241688 4 15888835996841231027
25 1 18046893893168807245
2748010 2 18267030461544384862
369184 2 17775286105255942169
5084963 1 17968097563745888405
528886 8 18340202973252355496
53812653 166 18341614772084021032
63268167 104 18267858389541815680
6333449 129 18411135835751578178
8809292 202 18261397818268333994

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
4.71
2.07
0.87
3.66
0.31
0.21
-0.32
-0.1
-0.99
-0.18
-0.54
-0.21
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.919

>  <PUBCHEM_SHAPE_VOLUME>
145.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
