97711
  -OEChem-04192421273D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.7441    0.6735    0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -1.0744   -0.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    0.0761   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.4312    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -0.4927    0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8118   -0.8835   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    1.2877   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -0.3453    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -0.2081    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -1.2381    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.0848   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.9756    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    1.3473   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.3171   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.3421    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.3633    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.3018    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -0.1216   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -1.8155   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.2669   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    1.0303   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    2.1092   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    1.6786   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.2176    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539    0.4641    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -0.6045   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -2.2498    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    1.9023   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.7778    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    2.3532   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    0.5213   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97711

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.9
20 0.36
27 0.15
28 0.15
29 0.15
3 0.27
30 0.15
31 0.15
4 0.28
5 0.42
6 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00017DAF00000001

> <PUBCHEM_MMFF94_ENERGY>
30.609

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18113615690115110596
10922523 26 18334290933726621068
10980938 120 18335139782815848442
11031198 65 18114188553200879382
11471102 20 18333450941656236966
12236239 1 18273498970408111698
12932764 1 18343013419477919104
13296908 3 18186801357254959664
13538477 17 18059849605966208374
13581323 91 17489586753400438826
14144814 61 18202567258986329010
14325111 11 18407477764734262728
14993402 34 18202004321991682052
15775835 57 18411984688666469908
16945 1 17060335219256945971
17844478 74 17676490535893219949
18186145 218 18412829079521615598
190213 19 18273495667472791946
19026448 4 17894349969155157339
19422 9 18343587343104631587
200 152 18343017783159371641
20279233 1 17095246925436636602
20281407 28 13398636060506214200
20645476 183 18272367611381876759
20645477 70 18335983065258851574
21119208 17 18272653445823855668
22854114 111 18410575115007580856
23048698 100 18410577288107947946
23402539 116 16845569790430754585
23402655 69 18410573963961756796
23463225 33 18201440233808883614
23559900 14 14996281401592940330
3248919 1 17632298956075672334
4028521 119 17459174214916870877
4175511 318 18272927224303665749
474 4 18193275424007782744
57812782 119 18113337513688802081
63268167 104 18410575084953404816
69090 78 18187365458502664467
74978 22 17774996946640748170
77492 1 18273497866511852362
77779 3 18334013891229947567
81228 2 15338300989859959618

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
7.65
1.33
0.97
0.02
0.16
0.04
0.37
-0.33
0.48
-0.19
-0.6
0.05
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.651

> <PUBCHEM_SHAPE_VOLUME>
158.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$