441140
  -OEChem-03112017113D

 41 43  0     1  0  0  0  0  0999 V2000
    2.4502   -2.9483   -0.5177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -1.3861   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -1.4171    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    1.9529    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    0.1201   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    2.7567    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.9787    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -0.4149   -0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9518   -0.3264   -1.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2528    0.4762   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.8817    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.8312    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.2220   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.6211    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.7114   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.0349   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.6786    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    1.4502    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.2854   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    0.8838    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.4741    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.6661    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.6984   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.9098   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.3541   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.3867   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    1.5395   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    1.2595   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3783   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    0.1976   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -1.0120    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.4968    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.9931    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -0.8557    3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.4085    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    3.4621   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.7052   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.6918    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    0.1337   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.4087   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -1.4160   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  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 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
8
3
7
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.06
11 0.42
12 -0.06
14 0.09
15 0.08
16 0.49
17 -0.14
18 0.08
19 0.18
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
3 -0.36
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.36
7 -0.36
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 8 11 14 15 rings
6 14 15 18 19 20 21 rings
6 8 9 10 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006BB3400000002

> <PUBCHEM_MMFF94_ENERGY>
85.3014

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17544219502026340880
10366900 7 18040996245572020451
10369192 42 17393334625475431372
10863032 1 18199462345935206495
11471102 20 18341326768851881284
11578080 2 17605860202632994389
11582403 64 16602868146455037597
11640471 11 17345756433283389545
12011746 2 18410296886936585702
12236239 1 17131828776952227111
12553582 1 18272077263387860662
12596599 1 17631745970552184990
12788726 201 18116708504892323736
13009979 54 17060338573478867295
13140716 1 18198047287112671706
13583140 156 17844803896696626835
13911987 19 18336564776098667566
16945 1 18342454863539811630
17349148 13 16702303472723641645
17357779 13 18342167826670344580
1813 80 17988658358888306812
18186145 218 18041262336397759661
192875 21 17346601897727333505
19930381 70 18268425725005714039
200 152 17846775191705671211
20600515 1 16588309414201698183
20645477 70 18411415154849852648
21267235 1 18202005408339054094
23175994 123 18409169887349121900
23419403 2 17970084411327462281
23493267 7 17385438813009967594
23526113 38 18187923928504548323
23557571 272 17385729058631903830
23558518 356 17614846211025265178
23559900 14 17822012050875204157
2748010 2 18121774204164159344
350125 39 17907578378306539510
4409770 3 15323689283570265991
474 4 18200303463265909912
57527295 17 18118662371530573775
77492 1 17203325654361562383
81228 2 18049998892736648792
9709674 26 18116993484514589331
9981440 41 16336348813147050794

> <PUBCHEM_SHAPE_MULTIPOLES>
460.56
8.05
2.57
1.92
1.06
1.88
0.32
-2.16
-1.36
2.78
0.19
-1.89
-0.37
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.123

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$