65661
  -OEChem-04232417103D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.3604   -1.0974   -1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    3.1010   -0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.3319    0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.0156   -0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -0.7687   -0.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.5373   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.6949    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -0.3757    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -1.1432   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.5833   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    1.9625   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.3967    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    2.7272    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -1.0589    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.5240    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.4247    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    1.5084   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    2.5880    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -2.4297    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -3.1639    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -1.0539    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -2.4259   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    3.6544    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -0.5378    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.1080   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.4098    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    0.7885   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    1.6814    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    2.4567   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    3.3940    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -2.9189    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.5009   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -4.2287    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -2.4792   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240   -2.6260   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -3.1828    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.4
11 0.54
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.3
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 0.06
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
4 -0.48
5 -0.55
6 0.09
7 0.09
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
6 6 7 12 13 16 18 rings
6 8 9 14 15 19 20 rings
7 4 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001007D00000002

> <PUBCHEM_MMFF94_ENERGY>
100.1399

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18190178086344631253
10967382 1 18338799047301244258
1100329 8 18050846925248995856
11578080 2 17604427371245942556
12251169 10 17980481165825689360
12553582 1 18121228584055923103
12633257 1 17981049613221068921
13004483 165 18048300168651619323
13083527 12 18411129247387803699
13140716 1 17907569577929080288
14178342 30 18051120407228492938
14223421 5 18267863878731559534
14251757 5 16539907464870238534
14787075 74 18194684997365400286
14790565 3 18048602817390181964
15099037 8 18337953389889539529
15375462 189 18340772654010366651
15375462 478 18271236132222501175
16945 1 17905608796519980284
17492 89 18338518530329841219
19591789 44 17689158232653045371
20905425 154 18272097079844569037
21421861 104 18339100210872211969
21501502 16 18338524031881721313
23184049 29 18267588996466422687
2334 1 18339641144549044972
23388829 49 18342172284566751397
23559900 14 18338507526338038699
23598288 3 18131062702344299845
2748010 2 16538772756264124068
3797600 57 17989210368979678842
392239 28 18058436763821305728
43471831 8 18410014355635309928
4409770 3 16817703514739401020
5312544 6 18263367065126299036
7097593 13 17904764375552785738
8272917 22 18335425694261660887
90316 7 17758963614845348776

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
7.05
3.82
1.04
4.53
0.24
0.14
-3.88
-1.18
-0.93
-0.44
-0.07
-0.06
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.077

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$