14191393
  -OEChem-09042105173D

 39 40  0     1  0  0  0  0  0999 V2000
    0.1851   -0.2286    1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.1801    2.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.3837   -0.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7571   -1.8824   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0095    0.1362   -0.5349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0860   -2.2416    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.9393    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    0.3376   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -2.8209   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.5040   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.3310   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    0.0949    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    2.5091   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.4726   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    1.8153    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.7132   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.4025    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -1.9882   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.1180   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -3.0092   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -2.6350    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -0.7321    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -1.0341   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -0.1723   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    1.3743   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -2.7882    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -2.5692   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -3.8547   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    2.1685   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.6506   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    3.4867   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.8193    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    1.1043    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.1336   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406    1.6156   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    0.8568   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.2726    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    0.4016    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.5222    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14191393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
36
19
40
34
32
24
18
20
35
17
29
27
28
26
30
22
13
16
21
43
41
23
37
14
9
31
2
42
5
6
12
10
3
33
1
25
38
39
15
4
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.28
11 -0.12
12 0.71
13 0.14
14 -0.28
15 -0.3
16 0.14
17 0.14
2 -0.57
3 0.28
32 0.15
33 0.15
5 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 16 17 hydrophobe
5 1 3 8 11 12 rings
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00D88B2100000007

> <PUBCHEM_MMFF94_ENERGY>
48.4217

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16884361733443240157
11725454 13 17099418506949399149
12119455 92 18260815025602655404
13134695 92 17971457525583813006
13538477 17 17060335180792046943
14115302 16 17703495615535001983
14181834 199 18200864102832621238
14614273 12 17907018731108914478
14817 1 15879769548702435546
15219456 202 18113621179083087389
15775835 57 18272653493074179996
16752209 62 15912491178323214529
16945 1 18337404733640253870
1813 80 17626968390908830158
18186145 218 18343018891424523053
19010151 120 17984126064146964622
19765921 60 17702088369131332361
19786989 88 18408326600817470733
20473742 2 18262227842278266806
20510252 161 17478048727819035112
20559304 39 17560522798264745440
21501502 16 18339918345849050102
21524375 3 18270397316799232756
21639500 275 18412822486514831061
21947302 44 18259980457406254805
22112679 90 17059787602152246472
23388829 49 17914898638787156346
23419403 2 17249550184335005066
23526113 38 17750807531852901314
23557571 272 17458629982778695021
23559900 14 16732986384105404374
23598291 2 17558291850849903665
25 1 18343024414779001596
2748010 2 18267593587928997534
3060560 45 18267291063043360502
3286 77 18261394377999269911
350125 39 18122632910008392974
458136 41 18339941392711911231
495365 180 18264749013967087909
77492 1 17560798793068901605
81228 2 17259348189921411530
84936 182 18131344219880839032
9981440 41 16483290802900562056

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.36
2.47
1.49
3.61
0.96
0.31
-2.29
-0.61
-2.34
-0.39
0.89
-0.51
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.038

> <PUBCHEM_SHAPE_VOLUME>
196.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$