11246214
  -OEChem-10201905583D

 42 44  0     1  0  0  0  0  0999 V2000
    0.0616   -5.3314   -0.1588 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.8438   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.3999    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    2.3948   -1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.1974   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.8229    0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    2.5637   -2.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    1.6741   -0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3404    2.6081    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    1.0590   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    1.8746    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    1.2488    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.8903    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.1063   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -2.5127   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.4340   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -3.1172    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -3.5361   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.4779   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.1369    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.9552    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    0.3407    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    1.3866    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    2.0777   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.8654   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763    2.9839    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    3.4821    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    0.3397   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    1.8391   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    2.5691    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    1.0898    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    2.0342    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.6678    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    2.7625   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    1.7501   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.6952   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.5005   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -3.8383    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.9545    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182    2.7699    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.1020    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    1.7580    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 24  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11246214

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
12
24
19
25
22
21
15
7
2
16
14
13
3
18
20
4
17
23
5
10
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 0.37
12 0.37
13 0.56
14 0.44
15 0.62
16 -0.14
17 0.02
18 0.12
19 0.07
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.48
3 -0.79
34 0.36
35 0.36
38 0.15
39 0.15
4 -0.99
40 0.15
41 0.15
42 0.15
5 -0.42
6 -0.62
7 -0.56
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 4 cation
1 4 donor
1 7 acceptor
6 16 19 20 21 22 23 rings
6 3 8 9 10 11 12 rings
6 5 6 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00AB9A8600000001

> <PUBCHEM_MMFF94_ENERGY>
62.603

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17694553338663204393
10764073 3 14281565638829896029
10871710 139 17319881729305800205
11640471 11 17968937625285133944
12156800 1 14244843427777875992
12160290 23 18056202607511719103
12553582 1 17473550629723608482
12788726 201 17900821861778452219
13009979 54 17684631509707737282
13134695 92 17547292199017944807
13140716 1 18341618061897230971
133893 2 17981050713044101673
13583140 156 16660361506650620789
13965767 371 18261664866508283272
14022347 108 17475812312494139326
14955137 171 16908930054683650379
15852999 172 18341316825828634753
16752209 62 18267579306851339566
1813 80 16901880492700759758
18981168 100 18271262572020297240
19319366 153 18125125378615730271
20510252 161 18199185272841006099
20600515 1 17337605891183986267
21524375 3 18059000696931885817
2255824 54 17982172219209943343
22907989 373 18121507014117092837
23419403 2 16759123751351238978
23557571 272 17913211150637578192
23558518 356 18335134323538583531
23559900 14 17756449071008860601
23598288 3 18117545443625627442
350125 39 18267606683031302651
4409770 3 18123734620163740751
474 4 18196924492414436449
57527585 21 16628567040363588617
621550 5 16477455715981992396
6442390 28 18127440984009409555
81228 2 17911809272942827347
84936 182 17985822640579502489
90316 7 17764021771828098154
9981440 41 18269817796856878235

> <PUBCHEM_SHAPE_MULTIPOLES>
469.08
5.96
5.56
1.93
1.94
8.05
0.16
-6.73
-0.15
-4.85
0.82
1.57
-1.49
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.725

> <PUBCHEM_SHAPE_VOLUME>
265.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$