37517
  -OEChem-09042104043D

 34 35  0     0  0  0  0  0  0999 V2000
    3.5322   -3.4772    0.8494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    1.1596   -0.9916 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -1.1952   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    2.9325    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    1.7103    0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    0.9444    0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.6783    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -0.5306   -0.2427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    2.2599    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -0.0125   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    2.0231    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -0.9075   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.7771    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    0.0786    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374   -1.2574    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -2.0657   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    0.8228   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -1.2527    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -1.8364    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    0.2392   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.0903   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.6339    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.9356   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -0.0489   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.2652   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -1.5262    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -2.1012    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.4103    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.7984   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024   -2.3353   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -2.9537   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.8490   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.8431    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -1.5455   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37517

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.69
11 0.57
12 0.3
13 0.69
14 0.12
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.18
21 -0.15
25 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.24
8 -0.73
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
3 12 15 16 hydrophobe
5 6 7 9 10 11 rings
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000928D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.031

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18113058255411049358
11806522 49 18409449197746945044
12107183 9 17689154513242756235
12236239 1 18335424543653634812
12553582 1 18271795848034101654
12596602 18 17131836516145860283
13140716 1 17980471583806523128
13167823 11 18337108969133406019
13544653 18 18335144176382795443
13862211 1 18341327868126431175
14576447 43 18411696616741253422
14767858 380 18263654007992081892
14787075 74 18334015007889893618
15196674 1 18410293571058036360
15342816 4 18341336617375428286
15537594 2 18341898519304568839
17492 89 18193838141906499330
17834072 33 18410012143500065446
18222031 100 17917982897883942797
200 152 18407761434434019409
20028762 73 17702941573634624743
20281475 54 18338794516047625513
20645477 70 18114462275878126498
21054139 6 18409167744841092214
21267235 1 18411709768342719766
221490 88 18336828714333186729
22182313 1 18193530428900776501
22950370 63 18413673495787959899
23402539 116 18342735187307096684
235170 7 16805035207899573183
23559900 14 18116431629904584697
3004659 81 18187363173791072290
312423 11 18267594502989114002
314194 84 18410856581442174059
351380 3 18202282528482781279
46194498 28 17168142403301413047
465052 167 18272093841877253311
474 4 17894925052982274268
5104073 3 18341329985592508800
633830 44 17095813092178423385
67856867 119 18262513694454230496
6913067 236 17749658675767867756
7164475 11 18262798433300475228
9709674 26 18261963938071169490

> <PUBCHEM_SHAPE_MULTIPOLES>
403.36
12.14
3.07
0.9
6.79
0.77
-0.1
5.51
-2.16
-1.44
0.69
0.3
0.27
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.303

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$