16227191
  -OEChem-06202408573D

 29 30  0     1  0  0  0  0  0999 V2000
    4.1992    1.3291   -0.4687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.5698    1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.2793    0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -1.7581    0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3202   -2.4194    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -1.9788    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.4907    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    0.3128    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -2.1902   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    0.4995    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    0.0856   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.6835   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    1.4475   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    2.2446   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -0.0560   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -2.0900    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -2.1395    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -3.5117    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.2766    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -2.4879   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -1.8635   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -1.7726   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.2809   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -0.5348    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.3471   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    1.8812   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    3.3068   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.6565   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.6349    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
12
10
15
16
17
2
11
13
9
3
5
7
6
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.35
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.48
4 0.3
6 0.14
7 -0.14
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 4 5 6 7 8 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00F79B7700000001

> <PUBCHEM_MMFF94_ENERGY>
47.5906

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338233765196652388
10967382 1 18337388236470344937
11132069 177 18411976992090389232
12173636 292 18335980956303133756
12423570 1 11054750443030288599
13140716 1 18120663684535411969
13380535 21 18269000799524470745
13380535 76 18339356375068758527
13464514 151 18053954956641625468
15219456 202 18341337682163443887
15490181 7 18128519634891370522
15775835 57 18410293596965139672
16945 1 18335410318109988251
18186145 218 17775567563390601888
20510252 161 18339084898760011161
20588541 1 18412549799019985577
20645476 183 17968098663705798634
20645477 70 17982156835090932581
20871998 184 18268435813677566327
21501502 16 18338791196206658667
21524375 3 18411691063348598026
21947302 44 18196649596968849095
2334 1 17905606953804904409
23388829 49 16180996748952086969
23402539 116 18338228392567261031
23419403 2 17338210360570673983
23526113 38 17846506919991145828
23552423 10 17976536118384771229
23557571 272 18122924267836974284
23559900 14 18343022186661483792
25 1 18271246010652738520
2748010 2 18051125088610729449
3071541 12 17977948981793488634
4369600 1 17260190991016698239
5262128 65 17340413618500118575
53812653 166 18339922619341223833
58051976 378 18265607689282320285
7364860 26 18052533266526767919
81228 2 17835503195960647490

> <PUBCHEM_SHAPE_MULTIPOLES>
299.71
5.25
2.8
0.91
3.39
0.82
0.14
-3.32
0.45
-0.61
0.15
0.25
0.31
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.321

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
