12604995
  -OEChem-12282221273D

 24 25  0     0  0  0  0  0  0999 V2000
    0.1358   -1.4726   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.6865   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.1446   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4478    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.1121   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    2.0684   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.8376    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    2.6450    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.3885    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.7574    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -0.2707    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -2.2447   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.5189    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    0.8491   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -0.7373   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    2.7053   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    2.2993    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    3.7184    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    0.0227    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -2.4185    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    0.5253    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -3.3063   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -1.7270    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.3491    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12604995

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.62
10 -0.15
11 -0.29
12 0.16
13 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.31
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
6 1 3 4 9 10 12 rings
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00C0564300000001

> <PUBCHEM_MMFF94_ENERGY>
33.8438

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18408325471167498466
10967382 1 18267019642532010318
11471102 22 18336836402082099147
12382932 28 18268431239626924115
12423570 1 10466058332278881397
13140716 1 17979345688379212168
14251717 144 18267859674254268351
15501101 241 18261679280570703909
16945 1 18341038705321570124
17990270 104 18335982047182232371
193761 8 18195806276119950020
19591789 44 17904771325110037604
20201158 50 18335135367489514235
20645477 70 18263353867261711935
20871998 22 18341902831103340390
21061003 4 18341612590193051273
22721475 48 18336268946613116351
23552423 10 17975134241048684062
23559900 14 16902426370750705438
2748010 2 18197200482712589908
33824 294 18049159166458397539
528862 383 18265046027824069993
54173680 148 17834396713822872618
5493415 88 18335697213261722739
81228 2 17836359346130645128
8809292 202 17833832668483888326

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.23
2.78
0.76
2.87
0.72
0
-2.33
-0.87
-0.91
-0.1
0.23
-0.04
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.223

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$