72946284
  -OEChem-07222402313D

 49 52  0     1  0  0  0  0  0999 V2000
   -1.7110    0.4751    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    1.4794   -1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.5908    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.8474    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.2977    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -0.2597    0.5341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9056   -1.2550   -0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1627   -1.0101    1.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968   -2.4133   -0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2074    0.6990   -0.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8269   -2.1564    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    0.0068    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9507   -0.5710   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.1237    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    1.8049   -0.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4377    0.8090   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    0.9553    0.9180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1803   -3.4481   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.6552    2.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    3.2209   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.2258   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.5263   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -0.0457   -2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.7049    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -1.4672    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -1.9972   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    0.1437   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -2.7222    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -1.7784   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.6325    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -1.2219   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.4766   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -3.9158   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -3.6125    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.1823   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    0.7142    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    1.7523    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -3.8444   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -4.2903   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -3.0181   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -1.2351    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.3234    3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.1048    3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    3.9333   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    3.5394   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    3.3008   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    1.8039    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.9210   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.5533   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  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
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  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
 15 16  1  0  0  0  0
 15 20  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
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 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>
72946284

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.56
15 0.56
17 0.56
2 -0.56
21 0.48
22 -0.2
23 -0.18
3 -0.56
4 -0.28
49 0.18
5 -0.56
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 5 acceptor
6 3 6 8 10 12 17 rings
6 6 7 8 9 11 14 rings
9 1 2 4 6 7 10 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0459126C00000001

> <PUBCHEM_MMFF94_ENERGY>
78.9048

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17752183029879437426
10948715 1 18042411239679954148
11640471 11 17822280297600621292
12035759 4 18188758573825613758
12202030 40 17130146644230955382
12553582 1 17905306765851455019
13140716 1 17977633688856303843
13583140 156 12973870525710433680
13994607 96 17023767721770089172
14022347 108 17904468946296096987
14251751 93 18333739004896573572
14251757 17 18129395816989018382
14713325 29 18043839613038620866
14817 1 17262937901769869323
14955137 171 17977122459004750835
15475509 8 18127695053174961447
15534591 1 17967543362962771320
15664445 248 17690826183207689302
16752209 62 18339623603928877957
16945 1 18196345165861244907
20642791 178 17835243346133676898
20775530 9 16840229699242871134
21756936 100 17313683624021079732
22620623 9 18270409407148138430
22907989 373 17753069459515806494
2334 1 18125132980338058371
23419403 2 17108527767432626610
23557571 272 17983001543087764928
23559900 14 17988361572532793520
27216 239 12180398140966634142
2748010 2 16534231798684041801
3729539 64 17765182495873226302
469060 322 12470340538416803112
484985 159 16914014394188054374
58260988 647 16271934847873251167
81228 2 17979630457331925971
90525 40 18263344937364872419

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
6.4
3.33
2.03
8.14
1.37
-0.76
-2.29
4.67
-3.35
1.07
2.05
0.42
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.779

> <PUBCHEM_SHAPE_VOLUME>
239

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
