56851825
  -OEChem-04182420373D

 25 26  0     1  0  0  0  0  0999 V2000
    2.9099    1.8967   -2.2450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569    1.5326   -0.2397 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.2931   -0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -3.3947   -1.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.2668    0.5447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1232   -0.5242    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.3544    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.1704    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.5238   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.2376    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    0.8650    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    0.1707   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.8651   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    0.5976    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -2.4662   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    1.0957   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    1.2806    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -1.6821    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.1799    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -1.0358   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -0.7727    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.4061    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    0.1754   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    0.7159    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    1.9344    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56851825

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
9
10
8
17
16
5
7
13
6
15
11
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 0.36
16 0.49
17 -0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 -0.56
5 0.49
6 -0.14
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 7 10 14 16 17 rings
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03637D7100000001

> <PUBCHEM_MMFF94_ENERGY>
38.5072

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15719395052878328344
10498660 4 17989201538849210849
11640471 11 18116703200644369816
12251169 10 16660360385278690529
12633257 1 16008740338247791984
12788726 201 17757830404873007210
14004458 79 17624403577867708710
14181834 199 18056475045819593262
15342168 16 18259992565467773125
15534591 1 17535770794886051996
15775835 57 18410565206254362952
15906896 17 18117839030278873930
16752209 62 18196928001023305391
16945 1 17603573102398317330
17357990 137 18333733546040710316
17804303 29 14779819382931883907
1813 80 17765156068712924590
18186145 218 17775015608273668928
19049666 15 15359634728005421690
20626108 58 14188737303759729844
20645476 183 18337669836122582314
21524375 3 18334853956541628747
21756936 100 17026303290579917340
2255824 54 18054510210230560263
23402539 116 17703491281960473040
23419403 2 16963582559921529290
23557571 272 17415555677761406082
305870 269 18271520914408750634
474 4 18260830363089066417
633830 44 17346053220008349993
7364860 26 17843959247848355763
7615 1 17608355067978754612
81228 2 17695632140090937458
88987 49 18126285487662056772
90316 7 10954000551625308151

> <PUBCHEM_SHAPE_MULTIPOLES>
334.49
6.73
2.29
1.72
2.38
1.74
-0.12
-5.26
0.35
-0.46
-1.37
-0.94
-0.28
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.873

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$