217246
  -OEChem-10101916423D

 32 32  0     1  0  0  0  0  0999 V2000
    2.5376   -2.9424   -0.2259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    2.2639    0.7540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    0.5728   -2.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.5834   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -0.6977    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.8810   -0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9449    0.1702    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -0.0972    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    0.4617   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.6093    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    0.3942    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    1.4264    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.8776   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -1.2642   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.0400    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -0.3053    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.9675   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    0.3796    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.9045    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    0.1519    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    1.5929    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -2.1070    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.8977   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -2.0264    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571    1.4773    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4135   -0.0823    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    0.1684   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    2.4738    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -1.6263   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    0.8092   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.6737    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -0.0010    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
217246

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
25
24
9
17
7
16
23
15
26
6
27
14
20
10
28
3
4
18
21
12
13
8
11
2
5
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.1
2 -0.18
21 0.36
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.4
4 -0.9
5 -0.9
6 0.42
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003509E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.4449

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18053377979684257328
10498660 4 13182474209559252035
114674 6 18189621552999393995
12107183 9 17623582951735830041
12236239 1 17275099526906944525
12251169 10 18343865506856586527
12507560 40 18409446964807264349
12892183 10 18342183284500216481
12916748 109 12391516399439456179
13140716 1 18268980042469846834
13533116 47 18342462504787869403
13583140 156 18059572563938897361
14115302 16 13840271407035342529
14252887 29 18187372021164882153
14289901 80 18272932726283294443
14790565 3 17759811733548049908
15219456 202 18261382339026714644
15342168 16 18194681694863324756
15375462 189 17917703600081137160
15422964 175 18336544893977297878
16945 1 18269537383174718012
1813 80 16877950429839213629
18785283 64 18336262431812496536
19050596 39 18343021107785831627
19141452 34 18260833705132895859
20645477 70 18411416177194805887
20871998 22 18263649471889185014
21041028 32 18057883533484421504
21065198 57 18339082592895465745
21065199 12 18410298012671529097
21637258 2 15791994646926225298
21673915 165 18267020746708494171
22485316 2 18408887343547962179
22854114 59 18411982502649591489
23402539 116 15719388404295152487
23557571 272 17458341892840465157
23558518 356 17194585825374554320
23559900 14 18408606971919105601
26918003 58 18411419505862707361
2748010 2 17695044619346274022
31174 14 18338514145156883406
33824 294 18408886239182581314
3421961 26 18339644417309285058
4047638 21 13183022925484417516
42 15 18407763629679311393
458136 41 18411981403623013484
5104073 3 18410296938781915315
57483677 85 18412265051325661712
621550 34 18333725832089828724
633830 44 17916863663914608332
8272917 22 18272658925980592285
9709674 26 18334304197002804211
9999458 23 18411703205838257716

> <PUBCHEM_SHAPE_MULTIPOLES>
317.18
9.95
2.24
0.99
11.68
1.15
-0.36
-0.24
3.44
-2.83
0.18
0.32
-0.16
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.211

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$