66424911
  -OEChem-04182411423D

 22 23  0     0  0  0  0  0  0999 V2000
    3.9315   -1.8319   -1.5235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    2.8020   -0.7993 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.6005   -0.5949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -2.7954    0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.3618    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.2850    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.7698    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.5684   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -0.6949    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    1.0749    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.6432   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.5116   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.9482    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    0.0479    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.6963   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.8541    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -1.7124    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    2.4612   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.7731    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.5862   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    1.5490    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.0585    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66424911

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.19
12 -0.15
13 -0.15
14 -0.15
15 0.49
16 0.48
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.62
4 -0.56
6 0.31
7 -0.15
8 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 6 10 13 14 15 rings
6 5 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03F5904F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.2833

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341884186956529976
10922523 26 18343298167441249004
11543360 7 18115608001480153670
11796584 16 18191868912713446550
12032990 46 18339928211330698803
12363563 72 18043536233850240867
12500047 106 18191017907001321636
12623949 98 17630348529796697135
13296908 3 18272653437323741222
13544592 145 18270121184413756621
14178342 30 18115292406750428530
14252887 29 18196659703106317075
15219456 202 18201715150449537608
15653759 3 18411702079971230984
15885798 251 18189902092411043075
16945 1 18260822675176844725
17844478 74 18342737463523660409
18186145 218 18198058080202111856
19049666 15 18200029534578178928
19107657 162 18412823611817407018
19141452 34 18201161078658273367
200 152 16988550291260113197
20279233 1 18272081674107939032
20281475 54 18342190967843254922
20510252 161 18411133675441219993
20645477 56 18336262336679988565
20645477 70 17417806185085302478
20693207 138 18200610141379843094
20715346 28 18273208703522660712
20871998 22 18266746968402368003
20871999 31 18261968374803580158
21065201 7 18335415734438366338
221490 88 18272093781984931870
22943178 12 18343858901254848984
23402539 116 18115293592050807490
23526113 38 18059842940039607288
23557571 272 18410288129387518721
23559900 14 18268709403811759294
2748010 2 18271799116662404252
2871803 45 18408880767494706615
31174 14 17845373413248810000
474 4 14906460200786422218
5104073 3 18342733010148899530
6049 1 18343868813960402848
621550 34 18056473078803316536
7615 1 16950278503452821996
77492 1 16660642929965995328
81228 2 18259988197454183177
8809292 202 18341336574146238446
9709674 26 18342450422290374766

> <PUBCHEM_SHAPE_MULTIPOLES>
313.91
7.68
2.42
1.08
2.11
0.39
0.04
3.27
0.24
-2.29
0.33
0.76
0.01
2.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.546

> <PUBCHEM_SHAPE_VOLUME>
174.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$