62217
 OpenBabel05082101303D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.1357   -2.0607    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -2.3031   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.0593    1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.6832   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.3666    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.4918   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -1.2683    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.5769    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.2360    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -0.8935   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.1752    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.1186   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -0.0805   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    0.9519   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.6452    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.6005   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.4520   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    2.0347    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    1.8416   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    2.6329   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.3039   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    1.3732    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.0730    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -1.6945   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    1.9880    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -0.2538   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.5845    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.1514   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.6635    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    2.3070   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    3.7148   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489   -0.9447    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    0.6496    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62217

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
85
83
64
104
36
73
50
77
22
68
15
105
12
65
18
100
47
106
52
78
9
82
16
14
60
102
20
48
62
69
39
103
4
57
75
63
66
2
86
101
49
11
61
74
30
55
98
51
7
58
25
53
37
59
24
72
76
10
44
97
33
3
71
96
28
35
5
94
32
17
54
41
21
43
56
93
26
107
34
27
91
8
90
19
45
95
99
6
42
84
23
13
87
81
46
40
38
70
67
29
92
31
89
80
79

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.1
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.4
33 0.4
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
6 12 15 17 18 19 20 rings
6 4 5 10 11 13 14 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F30900000055

>  <PUBCHEM_MMFF94_ENERGY>
96.6563

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17684100075691304420
10863032 1 17846777399234348303
11067466 332 12319455463827346664
11370993 70 18341042038084238476
11578080 2 17838308819275925184
11615756 56 17531241760283195053
11640471 11 18338802345762489076
12011746 2 18334295371045133028
12202030 40 13685754765808890973
12670545 47 16588317098404423403
13134695 92 18188214174110211454
13583140 156 17313098691939546475
14115302 16 17846499167459229419
14181834 199 18342465798558332358
14250199 8 18411146818051461013
15238133 3 16371564770156481597
16945 1 18113623352326100107
17349148 13 18338508733287243395
17492 89 18343585153004367615
17980427 23 18128514090135869560
18186145 218 18187369796604106603
18981168 100 18045249216640714667
192875 21 18341043116142629040
20715895 44 18125152737520546421
21452121 199 12966030934610209052
21475661 188 17168411689398762621
22149856 69 18130239224793019227
22749437 52 18337391642579968197
23175994 123 16515676694278588874
23184049 59 17968087651204144272
23419403 2 17554007028371937658
23557571 272 16988847193706467179
23559900 14 17632292329236955818
3052486 1 15266188493297265581
3082319 5 18130790053467268767
3286 77 16588305033509025323
3298306 158 16410107338398642488
4409770 3 16465307787094989478
474 4 18261109720467603973
5262128 65 16700644339594976960
7364860 26 18343587317535190526
7832392 63 18193559956726596045
84936 182 18271809072338912184
9981440 41 17979913036342319024

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
7.05
2.28
1.46
5.23
0.15
-0.11
1.61
0.65
-1.94
0.51
-0.08
0.19
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
883.598

>  <PUBCHEM_SHAPE_VOLUME>
207.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
