31208
  -OEChem-09042104453D

 25 26  0     0  0  0  0  0  0999 V2000
    4.7822   -0.8485   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    1.1038   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.6089   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    0.4679    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    1.3506    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -0.6241   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    1.0794   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -0.7724    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.8608    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.1139   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -0.3714   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    0.4504   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.4013    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -0.7900    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    2.1184   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    2.3118    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -1.2137   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    2.0453   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -1.2618    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    1.4488    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -2.0721   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    0.9264   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -2.3647    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -1.2792    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -0.2068    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31208

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.4
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.6
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 0.1
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000079E800000002

> <PUBCHEM_MMFF94_ENERGY>
52.3427

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569600206626433
10751810 167 16950567687922046601
11471102 20 18273493490056326084
11543360 7 17313397750585992156
11615757 297 17275387628875768209
12032990 46 18411140246524787609
124424 183 18409446977180014890
12500047 106 18114456773755579223
13296908 3 18409449210700171905
14252887 29 17346322562129652094
14386348 63 18411140233734883255
14993402 34 15574715806900293994
15219456 202 18412260670385335617
15242439 84 18408599236793729893
15309172 13 17346882247306613367
15375358 24 18411695491517785535
15653759 3 18334012808745162737
18175812 5 18410854377838770412
18186145 218 17822284704284702133
19141452 34 18269561692911796003
1986462 14 18186238429150862837
200 152 17704066296519064189
20201158 50 18412827971240847979
20279233 1 18411703183756837391
20528008 55 18343017817693274183
20645476 183 15647055997070371451
20645477 56 18114460051259153717
20645477 70 18202280281993203070
21119208 17 16081088177448030863
221490 88 18263933300745370146
22485316 2 18260264144486126330
23402539 116 17967525753375162629
23403322 49 18409168779290056195
23557571 272 18187081715719957285
23559900 14 18335134285231459304
26918003 58 18202563973352210875
474 4 15552732249008698618
4921388 177 16081665447165354603
5104073 3 18412544318594328473
57812782 119 18411135848615303147
69090 78 18342734148347244407
7364860 26 18118409672376265005
74978 22 15647345194239848617
77492 1 15841833369370744689
8809292 202 18334018314919870019
9709674 26 18262801911854700427

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
8.63
1.41
0.82
0.62
0
0.01
-1.75
-0.15
-0.05
0.07
-0.1
-0.04
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.869

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$