11276107
  -OEChem-05112418583D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.7371    2.5427    0.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.6752   -0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8335    0.3247    0.5907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3850    0.3677   -0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0413    1.1891    0.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4010   -2.1390   -0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7903   -0.3759   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -0.0069    0.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2994    1.0319   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -2.3512    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -1.4904    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.8557   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.7434    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -2.8532    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    2.3375   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    0.4991    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.0253    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    1.0976   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.6201   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -1.0881   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -0.4146   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    0.1697    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    1.7832   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    1.1676   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -3.4085    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.1222    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.7931    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.6972   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    0.6766   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.8505    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    1.3682    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -0.3019    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.3861    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -2.8329   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -3.9046    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    3.0864    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    2.5654    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    2.9493   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.6864   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    0.5144    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    1.2160   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.4848   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11276107

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
17 0.1
18 0.1
2 -0.19
3 -0.19
36 0.4
4 -0.19
5 0.38
6 0.09
7 0.09
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 12 15 16 hydrophobe
6 2 3 4 5 7 9 rings
7 2 3 4 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00AC0F4B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8224

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517430801596448
11725454 13 16372939198445978495
12202030 40 13985206753776450912
12423570 1 15665042134826751575
12491281 212 17346599634116044211
13024252 1 13695853844761331023
13027679 85 17185882134119944855
13140716 1 18338795753425630816
13380535 21 18409740564312971782
13380535 76 18412258433002890478
13583140 156 16877929555913344648
13764800 53 18339084894533596018
14614273 12 18116419517664215639
14787075 74 18200035174397778809
14817 1 12297058308748209023
15295992 7 17917993923065044120
15309172 13 18334577914698456461
15490181 8 18340482266443942254
15534591 1 18059861653138223617
15775835 57 18059856116957333009
16945 1 18409727322649008950
18186145 218 18342177722280015964
18219364 16 18187640280485193932
20510252 161 18049155872054645930
21061003 4 17469045466770028451
21339142 149 18059564845307607742
21501502 16 18410011074243567386
21524375 3 18343866597577839028
22802520 49 18058184962831521820
2334 1 18050001400744036476
23402539 116 18271793674759382149
23419403 2 15365308594857985289
23559900 14 18343867741331700932
25 1 18338520733789676790
2748010 2 17831851361784439420
305870 269 18265332802890715552
350125 39 18263650730799899210
353137 74 18266724943419716671
4340502 62 18339938047612636265
5706482 22 18412537708755651722
6992083 37 18113893892769847020
7364860 26 18127131866512424486
74978 22 18336260241136478540
81228 2 17829613103812948770
8272917 22 18052262795836498825

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.02
2.86
1.06
3.61
1.05
0.19
-2.42
-0.52
-0.51
-0.48
-0.79
-0.13
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.684

> <PUBCHEM_SHAPE_VOLUME>
187.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$