65728
  -OEChem-06042102363D

 74 77  0     1  0  0  0  0  0999 V2000
    7.5979   -1.3305   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    0.6964    0.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1291    0.8139   -0.7164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9365   -0.4357    0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4996   -0.3614    0.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2878    0.7557    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3767    0.7779   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.6497    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.7485    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.9752   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.1339   -0.9826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3226    1.8446   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -1.7759    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    1.0017    1.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4318    1.8592    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.5438   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    1.6685   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    0.0643   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.5915    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -1.8409    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -1.3368   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7542    1.0169    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -0.0709    2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251   -0.2474    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.1421   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502   -1.4372   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -2.6437   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -1.7230   -2.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.0791   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -1.2876   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -0.2024   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.4803    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.8171    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -0.0755    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -1.7611    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.9165   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.9479   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.5439   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    2.8129   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    1.5572   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -2.4942   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -2.1207    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    1.9792    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    2.0009    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.8168    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    1.6837    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.7673   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    2.3059   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.5088   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    0.3419   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    0.8012   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143    0.8331    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    1.5397    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.1387    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -1.2695    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051   -2.8747    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -2.0276   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263    1.2042    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    1.8754    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.0772    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -0.0916    3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.1531    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -0.4505   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -1.0908    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -0.7213    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7136    0.6893   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3310    0.1063    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1922   -1.2780   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6019   -2.4247    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6042   -3.4998   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708   -2.9577    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -0.8503   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -2.5491   -2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -2.0122   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65728

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.14
17 -0.29
21 0.28
3 0.14
4 0.14
49 0.15
65 0.4
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 23 hydrophobe
3 26 27 28 hydrophobe
5 14 22 24 25 26 hydrophobe
5 2 3 6 10 12 rings
6 2 3 4 7 8 9 rings
6 4 5 7 11 16 17 rings
6 5 11 13 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
000100C000000001

> <PUBCHEM_MMFF94_ENERGY>
83.2022

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14979949272579012506
10554248 39 12036267516952234305
10693767 8 18041272184594863170
11135926 11 17313108510271786491
11578080 2 18128820927453834120
11646440 116 13326853327264264586
12011746 2 16877952624488490496
12035758 1 14549018792933305781
12166972 35 18413108372418141385
12236239 1 18341337720818376796
12596602 18 17704352169210061577
12838862 33 17458344170206742564
13540713 4 16662634287690822649
13668630 136 18334858329293161423
13782708 43 18273214166478688939
13914758 101 12757147965985625888
14068700 675 18411700967512021384
14251764 18 10519695683879143265
14849402 71 11023526022198759075
14931854 50 16588028966165237178
15183329 4 17240477005935028777
15188451 53 17917989486580007141
15196674 1 17531536361054430332
15238133 3 10953459652102147270
15320294 125 18059852901024004447
16728433 281 14201668702758572487
16994733 274 11819290983227882878
18222031 100 18113898256055641080
200 152 18261962859686173073
20028762 73 18410009918655122438
21267235 1 17531828869559427568
21279426 13 17022908977424280097
21424621 283 11169909481429590453
21521239 73 18113897195536276939
21637258 2 18202279208662692453
21781051 124 15697726995084849652
22122407 14 8862650348447499719
221357 26 17749394732968998052
2215653 11 17385446518091762104
22393880 68 16733269049019911939
23522609 53 18121532139513068724
23559900 14 17095816489582151832
23569914 152 16449213303897925791
23569943 247 17624993634125210678
23576562 1 16298961986087477575
2838139 119 14056988439479618159
3009799 131 16515402971617666037
335352 9 17603598403897605744
350125 39 17604161324266700308
3633792 109 18113057125223214453
392239 28 15841550812732227655
397830 11 16916770920797902971
4015057 19 17968105269624658009
4340502 62 13470689243634023364
439807 62 18337955718759534335
465052 167 16917066672219440464
5104073 3 14116974426056487079
59755656 215 16805323275471143704
6086070 43 18339073800839727561
7495541 125 17346596404696439225
999808 66 16272209678382332983

> <PUBCHEM_SHAPE_MULTIPOLES>
570.36
18.55
2.19
1.88
10.55
0.38
0.24
14.28
-6.86
0.91
-0.47
1.39
-0.11
-2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1181.038

> <PUBCHEM_SHAPE_VOLUME>
325.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
