102175
  -OEChem-06042102373D

 35 37  0     1  0  0  0  0  0999 V2000
    2.2922   -0.5587   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    2.2363    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0219   -0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -2.7299   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -0.2026   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.7718    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.6799   -0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.0507   -0.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -1.1632    0.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.9400    0.8705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3868    0.4136   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5173    0.9056    0.4743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5991   -0.3708   -0.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9307   -1.6012    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.4027   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.5083    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.5863    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -0.2241    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    1.9107   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -0.8447    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    0.2751    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.1991   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.9418    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.2818   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.4983    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -1.7945    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    2.8289    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.9440   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -2.2199    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.8081   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    2.9223   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -2.1060    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -0.5124   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324   -0.0624    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -1.7312    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
33
9
5
35
10
13
23
2
8
7
29
21
27
34
18
30
1
19
31
32
17
28
16
26
25
20
15
4
24
12
11
6
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
20 0.37
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00018F1F00000003

> <PUBCHEM_MMFF94_ENERGY>
48.8601

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411132554444342164
1100329 8 16466706361742871200
12032990 46 18408044009333769023
12236239 1 16805317816420166820
12403259 226 18410568453381572349
12403259 415 18408036299788689389
12507560 40 18410568483683551268
12592029 89 17775008959812631319
12916754 54 18410295770271235001
13134695 92 17631433593670816752
13533116 47 18342458149174352275
13862211 1 18335137635728378547
14866123 147 16902718849016136858
15196674 1 18408885122786301373
15219456 202 18342172271681803956
17804303 29 18336830792686115694
18186145 218 18272093755576681580
19049666 15 18412259523966586896
19141452 34 18201159966324839647
19591789 44 18408883997420785643
200 152 17774995774483967637
20510252 161 18410856564378329985
20645477 70 18342742901443185982
21267235 1 18408611339922171858
21279426 13 18336541604517769365
23402539 116 18338509837795549463
23559900 14 18409445869431926044
3004659 81 17970637286411915198
3286 77 18413670192789362773
350125 39 18336549313503984981
3545911 37 18409450327771678396
4214541 1 18336264548366054308
43471831 8 18040710330000280219
474 4 16227467376552477348
5104073 3 18410292484642509289
5374978 207 18334292101809947848
59755656 215 18115305575664119767
69090 78 18201154446801162895
7364860 26 18411418428063279598
77779 3 18408886221955005309
9709674 26 18408325497037704122

> <PUBCHEM_SHAPE_MULTIPOLES>
363.21
9.68
2.29
0.82
5.51
0.04
0.07
2.55
0.48
-1.41
0.05
-0.32
-0.17
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.75

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
