67607275
  -OEChem-04192415343D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.4463   -0.7641    0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.8316   -0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.8505    1.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -1.7047   -0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.4490    0.4189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    1.4565   -0.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    1.7491    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -0.5047    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -0.2521   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -0.4447   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.1816    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.9997    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.3801   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.2251   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.9439   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.4553   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.1595    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -0.5537   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.8853    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.2098   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -1.2741    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    1.8637   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    1.5322    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.8968   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    0.1369   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.1999   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775    2.4521   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    3.2008    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67607275

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
7
22
25
2
24
8
23
19
10
9
17
13
11
21
6
20
5
3
14
4
12
15
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.3
10 -0.3
11 0.11
12 0.04
13 0.23
14 0.27
15 0.04
16 0.16
17 0.47
2 0.3
20 0.15
21 0.15
24 0.15
25 0.15
26 0.36
27 0.36
28 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.99
7 -0.62
8 0.05
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 6 cation
1 6 donor
3 1 3 12 cation
3 2 4 15 cation
3 2 5 11 cation
3 5 7 17 cation
5 1 3 8 10 12 rings
5 2 4 11 13 15 rings
6 5 7 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04079AEB00000001

> <PUBCHEM_MMFF94_ENERGY>
14.8643

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.28

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336548304070573913
11471102 20 18342460335449401182
11543360 7 18201992262066646807
12251169 10 11602821306787570049
12500047 106 18260832630600021531
12596602 18 14562823148556724485
12654215 9 18411985775883954848
12730499 353 18336272275619193195
14178342 30 17023189374443762763
15219456 202 18335145322843865851
15375358 24 18334013921078408344
16752209 62 15554450661218777527
16945 1 18271820055144962866
17959699 21 18412261701742119017
18186145 218 17987253281553709042
19862831 5 17060340751079786823
200 152 17775849012349374243
20281475 54 10015597128582928890
20645476 183 17560794472474545703
20645477 56 18260552225628966307
20645477 70 18201443540654386902
212847 35 18113616746566029148
221357 26 18269832034905994757
22289505 5 18341046320156460116
22892500 29 18411699880974336396
231179 274 18341054094400329788
23402655 69 18201719552616923309
23500284 214 17894912940752161857
23557571 272 18042134300668847195
23559900 14 17822017484499931110
25 1 18410571803566670606
2748010 2 17839476823142620246
276578 36 16515400742287001211
3060560 45 17989211425932290574
4028521 119 18334852784696220877
4072396 5 18340193130052333562
474 4 18259984898829758909
495365 180 18343291570165767106
5104073 3 18334013882903894347
543358 83 18271249304845019393
76465 3 12031519747985939796
77492 1 17060071340745715298
8272917 22 18202007573176787727

> <PUBCHEM_SHAPE_MULTIPOLES>
314.98
9.2
1.96
0.94
8.79
0.47
-0.25
5.03
2.02
-1.14
0.02
0.43
-0.21
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.689

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$