14374541
  -OEChem-04262417403D

 32 34  0     1  0  0  0  0  0999 V2000
    0.0574   -0.9562    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.3664   -0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.8584    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    2.5521   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920   -0.6541    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.3798    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.9493   -0.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6379    0.2303   -1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9028    0.5593    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.5006   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.5826    0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2136    1.1044    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.9576   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -0.0214    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    1.3643   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -1.0337   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.9124   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    0.1538   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    0.0318    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.4012    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -2.1087   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -2.1775    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.9390    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.7102    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.7694   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.4216   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.7917   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    0.4031   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.5956    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -2.1211   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -0.5581   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371   -0.9570   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14374541

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
15 0.66
16 0.28
2 -0.56
3 -0.43
32 0.4
4 -0.57
5 -0.68
6 0.56
7 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
5 1 2 6 7 8 rings
5 3 7 8 11 15 rings
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00DB568D00000001

> <PUBCHEM_MMFF94_ENERGY>
27.3971

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341326708928366320
11132069 177 18339633555078049961
12032990 46 18335707173607464643
12251169 10 17846780732171278487
12932764 1 17632000997236045174
13581323 91 18261106370683120554
14252887 29 18409739486223517603
14943859 89 13398632774750692319
14993402 34 16877948243379262014
15219456 202 18201435848694493732
15309172 13 16702300139676110582
15375462 6 18342457028082107142
16945 1 18113346309766077906
17844478 74 18413109450538847872
18175812 5 17917429877805401239
18186145 218 18129667392071288302
19049666 15 18197778791548020394
200 152 14418128526294732610
20510252 161 18410572855675617129
20528008 55 18341609347550998823
21501502 16 18190176776601372914
21524375 3 17250049121679680293
22802520 49 18199183984651659812
23402539 116 18337662104944124830
23419403 2 16530284036597212438
23557571 272 18342465806931956788
23559900 14 18337667508440114622
2748010 2 18339912710915066428
31174 14 17989199386706325800
3286 77 17632576067291763928
6049 1 18271242712497663388
69090 78 18201997758986767935
7364860 26 18266182918811114828
81228 2 18114752525261961165

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
6.78
1.64
0.97
1.05
0.69
0.01
-1.41
-0.52
0.21
0.2
-0.22
0.06
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.577

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$