5910
  -OEChem-05072409343D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.0773    1.8281    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    0.6046    1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.7151    0.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    0.9564   -0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    0.1312    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8570   -0.5212    0.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5350   -0.5651   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    1.5317   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -1.1849   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    0.6636    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -0.1059   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -1.6450   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.9138   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.0373    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -1.8550    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.2110    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -1.2265    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223   -0.3854   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.6509   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    2.2649    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    1.6162   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -2.0580   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.5054   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -2.2109    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.8086   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -2.3011   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    1.6265   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -0.3091    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0310    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -1.6459    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.7273    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5910

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
13
11
9
14
2
10
19
3
7
15
4
8
12
5
17
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.66
11 -0.33
13 0.08
14 0.04
15 0.26
2 -0.57
27 0.15
28 0.15
3 0.05
4 -0.57
6 0.06
7 0.18
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000171600000001

> <PUBCHEM_MMFF94_ENERGY>
19.5492

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273217486567302741
12251169 10 18335986380751616256
124424 183 14418119734617958190
12932764 1 18408888399677478276
13296908 3 15285358405581374558
13764800 53 17060624373661568883
14144814 61 18040999518595329056
14445660 50 18202009815159966641
15375358 24 15140671505887476414
15375462 189 18409451392464476313
15669948 3 18272930527033367303
15775835 57 18341618105136807248
16945 1 17821733853158961438
17844478 74 15267349538863305850
18186145 218 17603308158866792938
19050596 39 18408886239345741368
19422 9 18413107260242845742
200 152 18187634834255640006
20279233 1 15841550760480346686
20525323 117 18411702075628803933
20559304 39 18188216412041393012
20645477 70 17241028947318214650
22445834 79 18115025186859973850
23402539 116 18409442600587202533
23557571 272 17561093539426154212
23559900 14 17632305518870032070
23598294 1 18202278113161481171
26918003 58 17385445427175363449
474 4 17898573335305151804
57096353 35 18334861670582259758
57812782 119 15719390654847374942
603831 33 18338226163094034654
7097593 13 18048026385702801586
7364860 26 18267590104963870790
7615 1 18335691711524505146
77492 1 18408322194070242350

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
7.4
1.7
1.09
0.94
0.09
-0.04
0.67
-0.43
-0.54
-0.11
-0.14
0.23
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.475

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$