9904788
  -OEChem-04242420513D

 49 52  0     1  0  0  0  0  0999 V2000
   -5.1443   -0.3225    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -2.4163    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.0230   -0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0036   -0.0362    0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2367   -0.5127   -0.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9620    0.3508    0.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4811    0.4489    0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7328    0.6603    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.2218    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.7579   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -0.6592   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.4289   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -0.3359   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -0.3198    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.9640   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    0.3231    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    1.8283    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.9462   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.1003    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -1.3406   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -1.6562    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    2.3477   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    2.7004   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    1.0628   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -1.1001    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.5294   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.7473    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.4384    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -0.8171    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.8194    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -0.6086   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.8335   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -1.4699   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    0.2619   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    0.6788   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.9885   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -2.0409   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -0.5261   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.7422    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.8963    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    2.3398    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    2.3753   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    1.9444   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9271    2.1777   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -1.7500    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -1.1027    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.9522   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    3.0120   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 22 23  3  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9904788

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
12 -0.28
13 0.14
14 0.45
15 0.06
18 0.2
19 0.06
2 -0.57
20 -0.14
21 0.49
22 -0.2
23 -0.18
48 0.15
49 0.18
6 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
5 5 6 11 14 15 rings
6 3 4 5 6 8 9 rings
6 3 4 7 10 12 13 rings
6 7 12 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0097229400000001

> <PUBCHEM_MMFF94_ENERGY>
68.473

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18200876295949388590
10863032 1 18264771132863811822
11132069 177 16917349217128375847
12236239 1 18060139864456844904
12403814 3 18202003240229849949
12633257 1 18272373062027742759
12644460 14 18340492252511592972
12788726 201 17775022175664053577
13009979 54 17845383167483451592
13134695 92 18114186307001659436
13140716 1 16702007708427946051
13224815 77 17346878961867504685
13533116 47 18041002834531842339
13583140 156 18260821597029069613
13631057 29 17762336216376730743
14178342 30 17487068760087916491
14289901 80 18410006671764529793
16752209 62 14562801132506333479
16945 1 18411695461374062319
17349148 13 17560791122151822615
1813 80 18269840809824627006
18186145 218 16877941616387058153
18681886 176 17203053009964693612
20559304 39 17275109422595951528
20645477 70 18187357753093776498
20715895 44 17771347470639859425
21069387 34 18408880720233930611
221357 26 15357699669794124695
2255824 54 18411138043692049910
23419403 2 17531790386905455300
23493267 7 17915467313779190822
23557571 272 14620504696569448103
23559900 14 16915679002746127143
25222932 49 18050294966228265355
312423 11 18408611344264527649
3286 77 18040997319292544115
394222 165 17985543596775586896
4340502 62 18188495812047623194
474 4 18118969332790848020
495365 180 17531234084791235610
5104073 3 18341622516474539225
633830 44 18260825986712486257
9709674 26 15141260870106071947

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
8.81
2.1
1.93
5
0.75
-0.07
-1.06
-1.27
-2.7
0.39
-0.36
-0.35
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.145

> <PUBCHEM_SHAPE_VOLUME>
250.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$