121892
 OpenBabel05082101313D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.7555    0.1842   -1.9186 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -0.5467   -1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    1.1425   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.0698    1.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    1.1675    0.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    2.8562    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -0.3677    1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.5106    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.2212    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.6263    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.8864    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.4496    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.3232    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -0.7601    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -1.2045    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.8992   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409   -1.0674   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.0361   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    0.0529   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.6471   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   -1.5078   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -2.3689   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.9670    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    0.5965    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -2.0756    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.5628    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.4067    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.4635    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -2.0837    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.6756   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    2.1263    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098   -1.8330   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    1.9085   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    3.4341    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    3.2966    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870   -1.0279   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -2.1243   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180   -3.0511   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -2.9765    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130   -1.7592    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121892

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
57
108
58
53
54
101
86
76
49
63
75
55
22
40
66
84
42
88
94
48
25
87
60
15
104
70
43
38
65
100
35
73
110
67
8
71
39
59
12
41
30
47
26
90
10
36
95
52
24
93
37
20
23
82
2
109
16
68
46
32
78
77
64
3
5
11
103
98
91
72
102
18
80
69
97
14
13
31
7
50
4
61
79
45
99
105
81
21
9
62
19
107
56
33
28
96
44
85
17
83
74
89
34
6
27
51
106
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 0.12
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.43
20 0.78
21 0.28
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.87
5 -0.55
6 -0.9
7 0.51
8 0.1
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 cation
1 6 donor
6 8 10 11 12 13 14 rings
6 9 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
0001DC2400000039

>  <PUBCHEM_MMFF94_ENERGY>
91.0517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 8646764516976815142
11089746 13 17313098644884699258
11128504 68 18408319995194692712
12166972 35 18113621221996032485
12236239 1 18113615677198417130
12422481 6 11239737291513741843
12954195 1 17917153788586071185
12969540 114 15936682722819111627
13551218 46 11023832760072572388
13668630 136 16845300419489263366
13690498 29 18337380643928372511
13782708 43 16988841678989805238
14251732 14 18341613754176986003
14251757 5 18191305094591387483
14251758 9 11167956761410348299
14251764 18 10663814196206743811
14251764 30 17203325650045697615
14341114 176 8718829769937976502
14466204 15 8718554934532916887
14528608 73 18040432204876026658
14767858 380 18260544554395648903
15142383 8 12967140384338945554
15183329 4 18408884022915776308
15575132 122 17749666286291732549
17844677 252 16487251084484678457
1813 80 14117803539607473272
19784866 240 15482674572085103520
20871999 31 18334572477702610659
21033648 29 14490479716229359004
21150785 3 17313384569257968647
21267235 1 18342171211911636623
21304303 64 16950287265598076245
21424621 283 14924777892980960069
21637258 2 15410887457680703085
2297311 6 18131351916873001041
2303208 19 17489583506637583523
23035841 295 18273493460313263083
23379529 103 17483660570991387991
23402539 116 18412538795593315581
23559900 14 18270954743319729808
25147074 1 18193271884363335624
2838139 119 16009019571087472358
2916195 48 13262395557649933823
29717793 49 18409451346011243494
3004659 81 18335134272610321242
46194498 28 17704352182902565216
474 4 17168156645761170896
56616090 284 17918277549619928994
5718773 13 15912495589528921686
7495541 125 17418368108552180280

>  <PUBCHEM_SHAPE_MULTIPOLES>
418.79
16.28
1.97
1.32
4.13
0.34
-0.23
-3.72
-9.09
-2.39
0.15
1.03
-0.09
-1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
884.484

>  <PUBCHEM_SHAPE_VOLUME>
235

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
