654227
  -OEChem-04162402273D

 69 73  0     1  0  0  0  0  0999 V2000
   -6.1281   -0.4449   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    3.2126   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -2.0090    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.2017    1.3854 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8799    1.0114   -0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -2.9395    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -1.5729    1.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -2.6680    1.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    2.2092   -1.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -1.9844   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -2.5008   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -2.8047    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -3.7121   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -3.4034   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.1814    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.0255    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.7649    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    2.7425    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    2.0901   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    2.1709    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429    1.5527   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    0.1082   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.8714    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    0.4089   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -1.0013   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    1.0854    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4920   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    0.8132    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    1.3877   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.0050    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    1.1525   -1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060   -0.2421    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.3354   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8173   -1.1156    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.9321   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -1.7267   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -2.7415   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -3.6079    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -2.1895    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.8664   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -4.6167   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -4.2934   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.6666   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -0.3235    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    0.1057    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    2.2793    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    0.9881    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    3.5896    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    3.1926    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.7000   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.8464   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    2.2084    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    3.1979    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    2.1687   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    2.1742    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -0.3474   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.6649   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165   -0.1803    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686    0.8085   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -1.6393   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -1.6390   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.6490    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    2.6149   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -0.4582    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5976   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259    0.1573   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384   -0.5260    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -1.9236    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408   -1.5870   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 27  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654227

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
42
106
85
5
116
75
112
12
35
70
84
51
124
71
120
80
115
122
119
131
18
132
56
9
72
129
54
46
88
50
25
39
92
48
121
79
94
135
13
69
74
10
49
60
19
114
16
83
90
77
81
102
36
31
57
68
123
95
62
105
22
107
2
28
111
109
96
86
45
127
91
76
59
15
63
26
24
27
108
130
14
89
52
34
134
11
104
117
110
118
21
23
37
99
133
98
30
65
103
93
125
97
82
3
126
64
87
38
78
43
20
6
66
33
128
113
67
53
61
7
29
101
100
47
17
4
73
58
32
44
40
8
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.26
15 0.01
16 0.45
17 0.27
19 0.27
2 -0.57
20 0.41
21 0.27
22 0.27
23 -0.12
24 0.28
25 0.28
26 -0.18
27 0.62
28 0.03
29 0.12
3 0.31
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 0.14
4 -0.81
5 -0.81
6 -0.42
62 0.15
63 0.37
64 0.15
65 0.15
66 0.15
7 -0.34
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 4 cation
1 5 cation
1 9 donor
3 3 7 15 cation
5 10 11 12 13 14 rings
5 3 6 7 8 15 rings
6 1 5 21 22 24 25 rings
6 28 29 30 31 32 33 rings
6 9 23 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0009FB9300000001

> <PUBCHEM_MMFF94_ENERGY>
64.5629

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17700422381582672782
11578080 2 17895490158418784915
12422481 6 18049762660438604147
13383661 66 17346327058312078455
14068700 675 17988918989882795320
14114207 22 17750786663287590994
15183329 4 17967810548467256688
19958102 18 18261105287871236072
20764821 26 18192742027285858548
20775438 99 17691943274711777093
21344244 246 18341050705434211159
21792965 302 16827574414716860940
22907989 373 18266194996074606065
23559900 14 18337387274324552048
3027735 51 18201728344451940475
3298306 158 18412543232104953027
354706 35 17479155909794380428
373842 8 18337955580618993394
4112364 45 12252478679067757623
463206 1 18130499833884428551
469060 322 11527950096859273690
5085150 59 18342450435850964586
508706 21 18267887041490265142
563151 248 17345497919893037969
59755656 215 18341604889791781277

> <PUBCHEM_SHAPE_MULTIPOLES>
653.1
12.76
4.2
1.96
1.08
2.43
-0.17
-1.29
5.08
0.12
0.45
-0.72
0
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1384.561

> <PUBCHEM_SHAPE_VOLUME>
367.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$