12201445
  -OEChem-12282221323D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.1807    1.1021   -0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.0408   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.1083    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.0619   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.2470    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.3132   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.3740    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.1982    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    1.0034   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.2284    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    0.6742   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.9406   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -0.8059   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.7946    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.9584    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    1.1612   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -0.6060   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    0.2919    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -2.2251   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -2.3450    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    1.9639    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -1.0832    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    0.5385    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.5406   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
12201445

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
2
7
10
8
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.18
11 -0.3
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 0.17
6 -0.15
7 -0.15
8 0.03
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 5 hydrophobe
6 1 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00BA2DE500000001

> <PUBCHEM_MMFF94_ENERGY>
22.1185

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408604751252006991
11062470 55 14979956977644690440
12032990 46 18335141938710316846
12251169 10 18334861636486310531
12346645 44 18201439151213095163
13760787 5 18334566949984534190
14252887 29 18261967258022594251
14325111 11 18410006620235387214
14943859 89 16415478259457725983
15775835 57 17989487416066594723
16945 1 18338502097752525566
17844478 74 17894345553680883493
18186145 218 17917701427128599576
18342897 14 18410576188670361537
19026448 4 16009018458960077966
20279233 1 17676211252009161195
20645477 70 18265601088302773311
22485316 2 16805318899131590907
23235685 24 18412537721698543206
23402539 116 14764343813127978033
23402655 69 18270387301468547509
2748010 2 18049993403435589526
366044 4 18343020008190132590
53655031 270 18271807891095928352
53812653 166 18341889718831676570

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
7.24
1.18
0.74
2.86
0.22
0
-1.55
1.29
-0.4
-0.05
0.21
0
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.657

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$