1295
  -OEChem-05092408023D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.6878   -2.1183   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.6393    0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5282   -2.7873   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.3227   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -4.0334    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -3.5213    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.2178   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.7482   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    0.9785   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.8400   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.0761    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    1.5815    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    1.4719   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    1.8171   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    0.4173    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    2.5586    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.1913    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    2.6762    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.5452    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -2.8369    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -2.7198   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.5242   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -4.6948   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -4.5943    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -4.0886   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -3.5943    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -2.0769   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.2030   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.1823   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.6535    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.5059    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    2.0752   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.9098   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.2036    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    3.2241    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    1.5767    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    3.4362    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1295

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
4
9
3
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.27
27 0.36
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.29
6 0.27
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
5 1 2 3 5 6 rings
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000050F00000001

> <PUBCHEM_MMFF94_ENERGY>
51.7902

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18264476318225381053
11578080 2 12665493861720369928
12054548 360 17546165658881341644
121448 382 18272360971372947233
12173636 292 18410853261195155493
12553582 1 17689154930150645038
12643181 29 18339088074160504934
12788726 201 18046065127794879450
13140716 1 18265896843713121819
13538477 17 18262511615194479136
13583140 156 17022619779896359081
136203 1 18266462190126224027
13681431 1 17326061646009636138
14787075 74 18201991175429572621
14790565 3 18266754639583691529
14955137 171 16763407457179866931
15309172 13 18262520286396093092
15490181 8 18339077081930250502
15906896 17 18342167920848401982
16752209 62 18264761228595608182
16945 1 18265050421512167438
17980427 23 16188860928771957089
19765921 60 18058162834959987921
20097449 115 17546448237654260147
20510252 161 18341333412960579464
20600515 1 17337058317139650698
20645476 183 18407476665460310748
21524375 3 18129376003867219780
2255824 54 17835525925170190351
22907989 373 18194693785058457532
23419403 2 16907563507579832599
23557571 272 18055075621442646900
23558518 356 18341046324636160719
23559900 14 17760088411388792537
2748010 2 18264508203519098511
305870 269 18124031230552526488
3071541 236 18411130363863107288
3091708 16 9268966031032271051
350125 39 18338252461141981523
352729 6 18410287021227999039
4340502 62 18264772069884516289
4409770 3 18192985135277938039
458136 41 18194982746247657929
474 4 18122622760573632105
6442390 28 18126033553275294625
6443956 14 17257088169202795964
6992083 37 18113892767467251396
7164475 11 18119251907484245676
7364860 26 17765147272418597801
81228 2 18123485018060030674
84936 182 17984413036476216128

> <PUBCHEM_SHAPE_MULTIPOLES>
365.45
5.18
4.45
1.13
2.18
5.98
0
-5.16
0.03
-2.51
-0.47
0.23
-0.56
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.953

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$