616063
  -OEChem-09042103023D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.1695   -0.8399   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0867   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.5336    1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -2.9446   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    1.7597   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    0.1490    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    4.0083   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -0.0785   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -1.2650    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9679   -1.0395    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    1.2308    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -0.3542   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -0.5933   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.6123   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.7014   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -1.4050    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.9718    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.0853    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -2.6962    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.3557    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -3.5920   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    3.3458    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    3.0891    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.3410   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.1596   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -1.9255    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -0.1952    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    2.0438   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.1528    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    1.5527    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609   -0.3839    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -1.3051   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684    0.4196   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.7404   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -1.9687    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -2.9436    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    2.5857    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -4.6684   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    4.3786    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.5895   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.1635   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -0.5779   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
616063

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.28
13 0.08
14 0.14
15 0.08
17 0.03
18 0.08
19 -0.15
2 -0.68
20 -0.18
21 -0.01
22 -0.14
23 0.71
24 0.28
3 -0.68
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.28
5 -0.23
6 -0.36
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 8 11 12 hydrophobe
5 4 14 16 19 21 rings
6 13 14 15 16 17 18 rings
6 5 15 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0009667F00000003

> <PUBCHEM_MMFF94_ENERGY>
84.0481

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.037

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187078490473557823
10411042 1 18195524784026985558
10693767 8 18131632262263608798
10906281 52 18262534640519441008
10967382 1 18411417319550332010
1100329 8 18267581502265261042
116883 192 18051693248148607646
12236239 1 17489869362580994063
12553582 1 18338807697280982571
12788726 201 17759242899230691107
13134695 92 18411131407645727031
13140716 1 18194392527942383458
13402501 40 18260827137579027145
13583140 156 18335985363293266823
138480 1 18411417293485505945
13911987 19 18263096551180246516
14790565 3 18338526356066261412
14866123 147 16895953540980274755
15042514 8 17329990196882454130
15081414 286 18340496585785350530
1601671 61 18409731768303962264
16945 1 18340196475673731126
19591789 44 18266463285764929516
19930381 70 18266455585152175475
20028762 73 17985829465093184127
20681677 76 18263362654685639387
21421861 104 18043811970560493538
21641784 216 18115324280035678820
221357 26 18336253558388925541
22289505 5 18335691711630026581
2334 1 17762895868285287658
23558518 356 17903075534424361344
23559900 14 18338229475088449497
266924 87 18337956675819251676
2748010 2 17978791534824663794
3060560 45 18343584075077787158
3091708 16 9142539803282988056
350125 39 17905895029888159002
352729 6 16609680909652917228
3886686 26 17046790572149831704
474 4 18341327911329168811
6438718 38 17628631947727688853
6443956 14 18409168805149186572
81228 2 17975138638631043042
9709674 26 18408041823486078955

> <PUBCHEM_SHAPE_MULTIPOLES>
452.82
8.86
4.2
0.88
7.68
1.75
0.02
-2.07
0.8
-2.76
-0.26
0.7
-0.14
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.284

> <PUBCHEM_SHAPE_VOLUME>
250.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$