56846661
  -OEChem-05122416093D

 45 48  0     1  0  0  0  0  0999 V2000
    0.8698   -2.0830   -1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    2.3232    0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    3.7969    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    3.6549    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -1.9387   -2.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -0.5646    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    0.8990    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -1.3851   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    0.0775   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.2186   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7920    1.0676   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.2055   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.6240   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823   -0.6273   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.1420    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    2.5999    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -0.7551    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    2.3655   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -1.7256   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.6602    1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    1.9461   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -2.6010    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.5357    2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -2.5061    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -1.8432   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    1.3677   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    1.4607    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -2.4518   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -1.0972   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.0407   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461   -1.6588    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.0398    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.2322   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -2.1782    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -1.1391    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.5628    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    4.6805    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    4.3026    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.0864    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    2.6111   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.9294   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    1.9854    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -3.3632    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -1.4620    3.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -3.1877    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 25  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846661

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.42
11 0.03
12 0.49
13 -0.12
16 0.49
17 -0.14
18 -0.04
19 0.07
2 -0.62
20 -0.15
21 0.14
22 -0.15
23 -0.15
24 -0.15
25 0.48
3 -0.45
37 0.4
38 0.4
39 0.15
4 -0.5
43 0.15
44 0.15
45 0.15
5 -0.56
7 0.14
8 0.06
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 donor
1 4 donor
1 5 acceptor
3 2 3 16 cation
3 6 14 15 hydrophobe
5 3 4 13 16 18 rings
6 17 19 20 22 23 24 rings
6 2 9 10 11 13 16 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0363694500000001

> <PUBCHEM_MMFF94_ENERGY>
80.8595

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18270131093146590156
11578080 2 17201901834143393393
12035758 1 18338254677888257097
12156800 1 17407622499662003099
12293681 4 18407761452394818219
12363563 72 18336264664641803914
12422481 6 18055105153864336131
12553582 1 18196379340858113950
12788726 201 18337380552752591155
13134695 92 18120936371613188069
13140716 1 18412549833496281840
13583140 156 17023483931801373936
13965767 371 17770808958279491769
14790565 3 17328322740476532733
14817 1 15194188086970266675
14844126 61 18338785741930898850
15420108 30 17625846102815846561
16945 1 18198616636166664764
20567600 347 17612602120356220369
21304303 282 17753299038033602684
21524375 3 17688028617588857885
22182313 1 17986971673755013142
23419403 2 17681544063349422167
23526113 38 17681257077950815099
23559900 14 17241595303517883006
2748010 2 18270115841712323892
31174 14 17685793705818942675
3380486 145 18131641066566100442
3383291 50 17688315585829740818
35225 105 17823144423419087841
352729 6 18340210687230163300
404807 78 17313099745272137605
57527295 17 17971442299899005039
6438718 38 18342462491333203387
70251023 43 18268701873980118198
81228 2 18335428919613554877
9709674 26 18198625437129277524
9981440 41 18055341458348357538

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
6.36
3.97
1.86
7.21
3.29
0.1
-2.63
-0.12
-3.53
0.62
-1.44
-1.81
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.064

> <PUBCHEM_SHAPE_VOLUME>
260.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$