220674
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    1.1951    0.6626   -0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.1526    1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    0.3335   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884    0.6189    0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2398   -1.1176   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -1.8852    0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3761   -0.4246    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -2.1423    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    0.6672    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -2.3183    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    2.0998    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    0.4579   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.9416   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.9540   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    0.9755   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.6112    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.2357   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -1.3536   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.5207    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.3007    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.3087    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -2.1336    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -3.1486   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.0122    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.1066    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -3.3982   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.8283   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    2.8048   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    2.4213    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    2.1988    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.9633   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.8587   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -0.6019   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    1.7253   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -0.0288   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    1.1820   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  7  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  1  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  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
220674

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
12
3
5
11
6
9
10
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 9 11 12 hydrophobe
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>
00035E0200000004

>  <PUBCHEM_MMFF94_ENERGY>
33.5348

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18408604798644431311
10922049 32 18337691757582595289
12138202 97 18340216296351580238
12202030 40 14260483899352793973
12423570 1 12043814675790976731
12491281 212 18411144627412444248
12716758 59 18200877378249602344
12808571 1 18341334396755958011
13024252 1 11820094777134046878
13380535 21 18409454691120977363
13380535 76 18408600370475406170
14648413 74 17684366157595286541
15219459 52 18268424629609309151
15775835 57 17822005462532743060
16945 1 18341613762793002041
18186145 218 17917998260618411801
19837323 101 18267021837302633138
19873495 37 18412829118107827687
20473742 2 17896880958685660191
20510252 161 18051137187333135920
20653085 51 18129676299438094216
20671657 1 18337951191009000874
21524375 3 18407757027781723440
22802520 49 18059865024835211508
23402539 116 18199733894593903188
23419403 2 17042676989295197751
23526114 1 18193557753144577293
23552423 10 18122900933068274915
23557571 272 17837208543260072992
23559900 14 18271250512923397940
2748010 2 18334865999904421599
276578 36 18411705357126320841
305870 269 18337394816291833017
430814 3 18335139778199153781
5084963 1 18055055580971873219
528862 383 18188200992744777603
528886 8 18335417993327276786
53812653 8 18343015576036882777
57177213 63 18336550417231699085
68250623 7 18411704244761842279
7364860 26 18198898111148331651
81228 2 17904202885782314834
81539 233 17967811622287942223

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.75
2.35
1.16
0.11
1.14
0.03
-2.86
-1.06
-0.28
0.3
-0.24
-0.08
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.417

>  <PUBCHEM_SHAPE_VOLUME>
164.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
