66645590
  -OEChem-04192414373D

 31 32  0     0  0  0  0  0  0999 V2000
    0.7009    1.6912   -1.7874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -0.5983   -0.1693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    2.3601    0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    0.5152   -0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    0.0564    0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.8705   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.1232    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -1.1049   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -1.8431    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    1.2115    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.2944    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -0.0950    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6046   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.9641    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.4347   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -1.1343    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.4348   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -1.3417    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.9856    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.5454   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    0.7257    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    2.2306    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.9464   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632   -2.1316   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -0.4301   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -1.7325   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -1.6747    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -2.8830    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -1.5121    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    0.9720   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -1.8099    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66645590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
5
4
6
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.33
11 0.57
12 0.12
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.19
2 -0.19
20 0.36
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.9
5 -0.48
6 0.27
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 cation
1 4 donor
3 6 8 9 hydrophobe
6 12 13 14 15 16 17 rings
6 4 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03F8EE5600000001

> <PUBCHEM_MMFF94_ENERGY>
56.7367

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410290307168033459
11471102 22 13973969813438653190
11578080 2 18191839341056700188
12202030 40 16414939472905942396
12236239 1 18334861597293476225
12500047 106 17488741168744624023
12633257 1 15626225740354960631
13288520 33 18272375256724200630
13296908 3 18131062783674280587
13538477 17 18410857616391830617
13583140 156 16843577420212640666
14115302 16 18262518220938609039
14289901 80 17704346680611148018
14576447 43 18114459054383726578
14993402 34 18113336410056507614
16752209 62 18272076189740852063
16945 1 18270401564247744337
17844478 74 15769779035297280408
18175812 5 16845562111066048864
18186145 218 17821722862110946898
19862831 5 18260267455763545182
200 152 18333448759290897034
20279233 1 16343985788616004839
20361792 2 18059004111784229591
20645476 183 18261110751718703963
20645477 70 16443619096109640258
20671657 53 18040712584641332430
21061003 4 15554725581568927867
21639500 275 17531816877778622244
22112679 90 18270415956831112449
232386 152 18272933855611851189
23402539 116 18408884019195945126
23419403 2 17836037425505242124
23557571 272 17775574121478491752
23559900 14 17917151572957556214
23598291 2 18261973902221138653
25 1 16370999676824332227
465052 167 18055924444662383559
63268167 104 17748832925139098204
77492 1 18334582321424469128
81228 2 17917161489673384153

> <PUBCHEM_SHAPE_MULTIPOLES>
328.62
6.79
1.87
1.41
2.64
0.52
-0.44
-2.93
-0.75
-0.67
0.14
-0.44
0.34
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.153

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$