221455
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.1167    0.5368   -0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.4949    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    0.4915   -0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1014    0.4559    0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4048   -0.8172   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -2.1240    0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0685   -0.8067    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -2.0602   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.8081    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -2.5443   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.0911    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    0.9225   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.5478    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    0.6353   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.3684   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    1.2898   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.3362    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.8812   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.8284   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -2.9133    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.7408    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.9183    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -2.0815    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.9569   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.0090    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -2.5646    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -3.5541   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -1.8845   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.8952    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    2.4491    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    1.9376    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    1.5959   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    1.3184   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -0.0492   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    1.1794    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.3789   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    2.3466   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    1.5282   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.7946   -2.3793 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 16  1  6  0  0  0
  4  7  1  0  0  0  0
  4 17  1  1  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  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 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221455

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
13
31
25
28
20
11
34
8
23
22
26
5
32
24
15
6
29
10
7
30
17
14
12
21
18
16
27
3
19
9
4
2

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 9 11 12 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0003610F0000000D

>  <PUBCHEM_MMFF94_ENERGY>
33.887

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18339942440831403665
12138202 97 18341902925587203534
12173636 292 18264496254888439404
12423570 1 17972290972324322195
12491281 212 18341616992576714825
12716758 59 18060133271191318322
12808571 1 18260834795125972792
13024252 1 12252726201579120567
13380535 21 18412548691198342287
14181834 199 17909242724988106727
14817 1 8225782315301859106
15219459 52 18055344743771569967
15309172 13 18114188527035676993
15534591 1 17751093594239695332
15775835 57 17894343410497594396
16752209 62 18192703660306488951
16945 1 18272647978393791425
17357990 137 18186795877235607088
17834072 14 10951484817576041142
18175812 5 15140965036705641481
19837323 101 18340764956827579139
19868273 293 18336553806150689452
19873495 37 18343300375186373079
20473742 2 17971191426400442671
20510252 161 18125439958387292291
20645476 183 18114180877799065142
20653085 51 17632866342651410209
20671657 1 18339359652450662746
21524375 3 18334011674821146553
22802520 49 17775005734059452768
23419403 2 16902503559200549407
23526113 38 15338828776878847511
23557571 272 17981891053713893312
23559900 14 18202004344358172360
2748010 2 17330258984573245075
276578 36 18341897338151190905
305870 269 18196653999463386337
430814 3 18336548226840368285
528862 383 18191013509244993275
57177213 63 18339365145650543761
7364860 26 17914041002479800867
81228 2 18050845825399816739
81539 233 18187362074220993621

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.13
2.39
1.42
0.88
1.45
0.01
-3.58
1.33
-0.37
0
0.46
-0.31
-0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.686

>  <PUBCHEM_SHAPE_VOLUME>
177.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
