14304725
  -OEChem-04242416513D

 33 33  0     1  0  0  0  0  0999 V2000
    5.3317   -1.5803   -0.4042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.0567   -0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.9073   -1.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    0.0115    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.6499    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.0146    0.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6074   -0.3984    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    0.3587    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -0.7420   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    0.8795    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -0.0878   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -2.1257   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.0739   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.3452   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.2766    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.8359   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.4210   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.8151    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.0886    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    1.4838    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    1.4827    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.0791    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.1374    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -1.1558   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    1.7461    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.5920   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705    0.5011   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -0.6049   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -2.6552   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -1.7456    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -2.8715    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -2.2087   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.6844    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14304725

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
33
38
8
4
12
37
30
21
35
23
31
36
32
9
34
29
14
6
25
20
11
18
1
28
15
7
2
24
27
10
19
13
22
17
26
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.27
12 0.27
13 0.36
14 -0.15
15 -0.15
16 0.18
2 -0.81
24 0.15
25 0.15
3 -0.56
32 0.15
33 0.15
6 0.34
7 0.27
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 3 acceptor
6 8 9 10 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>
00DA45D500000010

> <PUBCHEM_MMFF94_ENERGY>
34.0839

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18342460305084066690
11806522 49 18272370922869941171
122479 349 9078821987898989456
12363563 72 18259992586667906603
13464514 151 8070026662373989964
13544653 18 18272374187024052145
13583140 156 15841262636815121339
13675066 3 15410612520087263754
14123255 52 8790616896504540323
14178000 29 18408887373016790253
15501101 241 18273217512421697744
15848700 24 18334292089035887064
17357779 13 18336251388845105893
17539 30 18116145580524343365
17834072 14 18334850641085423509
18186145 218 16298679355379110673
18222031 100 18408320012332286072
19050596 39 17418100909820012243
19141452 34 18270408191957288497
193927 3 18202014247608803799
19784866 240 18341335587047734303
19784866 34 9295298222426723721
200 152 17703782618229385945
20112054 13 10015864292844679811
20281475 54 18341621407750490432
20374829 77 18408601435579667019
20645477 70 18336824311559211209
20671657 53 18334579083414974617
20871999 31 17967813812621289837
22620623 9 18188766133269008093
23402539 116 17968664817641499716
23500284 214 9511451226042166076
23557571 272 18337672996991821588
23559900 14 18202556289513657753
25 1 8430321225037833272
26918003 58 17703792483558372611
276578 36 12031794647404617212
2871803 45 18336825308239855362
2916195 48 8358250428270625798
31174 14 18059847394469696344
3286 77 17918274255612186672
5104073 3 17775287144801981282
76465 3 18336823087915992882
81228 2 18042128652486659625

> <PUBCHEM_SHAPE_MULTIPOLES>
321.18
10.12
2.18
1.13
1.03
0.72
0.09
-7.67
0.46
0.57
0.76
0.54
0.32
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.727

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$