121569191
  -OEChem-06192423263D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.2440    0.7275   -0.9508 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.2525    0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -1.4178   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.3133    1.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -0.3741   -0.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.8964    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -1.6455    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -0.4823   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.5888    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -1.6882   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -2.7213   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.4812   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.7377    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    0.6705   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.7613    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.2375   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    1.5920   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.3306   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -2.6677    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.1725    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -2.2858   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -2.1536   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -2.6450   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -3.4521   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -3.0417   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -1.3231   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    2.5904    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    2.6423    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    0.1136   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    1.9744   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    3.3179   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    1.9852    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
41
15
32
25
12
36
39
34
7
37
23
31
26
30
29
35
2
5
14
6
27
13
20
8
40
24
17
28
33
4
21
10
38
3
18
22
19
11
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 0.3
11 0.26
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 0.62
17 -0.14
18 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.37
3 0.05
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.73
6 0.01
7 0.18
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 5 donor
3 3 4 6 cation
5 3 4 6 8 9 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
073EFFA700000001

> <PUBCHEM_MMFF94_ENERGY>
25.3283

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341621472723814308
11640471 11 18260275178536671782
12173636 292 18272365326532777189
12251169 10 11386373625155004995
12670546 177 17917988382420153253
13583140 156 17530970167640916026
14767858 380 18270948142466270335
14790565 3 18129109931239695833
15342168 16 17676496093986940278
16945 1 17915159245098167387
17780758 139 8069210773570687036
17834072 32 18336553823636806044
17959699 21 18409446968653702148
18186145 218 18197787608767856054
193927 3 12319733695834736941
20645476 183 18410005529382895919
20871999 31 18130498755916605591
21475661 188 16588301661880882621
21524375 3 18335702706762375194
22950370 63 10087644818864193600
23227448 37 18338519767073908300
23366157 5 17979078176389296335
23402539 116 18272358776623488750
235170 7 15841557353551142572
23557571 272 18199197367464052686
23559900 14 18059574638398116774
24859131 72 10881394335749905129
2748010 2 17697577137716478467
328317 168 18410012152127118092
351380 3 10231758890148618172
394222 165 18261949631234615147
4028521 119 18411706516894110748
4340502 62 17167866344431586155
465052 167 9439398064384419137
474 4 18186803582485810578
56633871 153 7925644283961475472
6328613 192 18187659050579253476
633830 44 18127418856337828631
67856867 119 18411128109559275538
6786 2 12673620180452378074
83771 10 10519987054323243266
90316 7 7997971293008354447
9981440 41 18263924513770206602

> <PUBCHEM_SHAPE_MULTIPOLES>
342.35
9.82
2.47
1
5.49
0.35
-0.07
-6.9
2.71
0.78
0.21
-0.11
-0.02
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.11

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
