70055690
  -OEChem-04192414423D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.0596   -1.9846   -0.0910 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    0.8284   -1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -0.1511    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    1.6501   -0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    0.5596    0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -0.2585   -0.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.3371    0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8368   -0.2612    0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6845   -1.5513   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.1669   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -0.1445    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0147    0.5347    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    0.9486    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.3661    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.4496    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -1.4142   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -2.3483    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.8358   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -1.1068    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.9246    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    1.0440    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    0.7270    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -0.4620   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -1.0512   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    0.3549   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70055690

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
149
125
25
95
155
72
145
105
104
118
89
84
56
67
147
79
119
159
71
68
152
11
134
154
83
54
115
121
91
100
143
46
53
124
126
132
158
156
39
3
144
113
87
133
40
27
109
116
146
136
110
157
97
61
129
8
131
148
88
94
140
123
65
114
120
74
24
5
10
153
66
103
58
138
122
107
34
85
93
48
135
43
75
86
142
55
82
111
150
51
64
38
47
44
90
78
30
108
151
127
139
69
29
81
36
73
4
80
98
101
70
35
112
106
52
60
33
92
57
21
31
22
141
17
20
50
42
41
19
63
59
77
130
102
12
76
14
18
13
99
9
128
32
45
37
2
28
49
23
16
96
6
62
26
7
15
117

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.45
11 0.33
12 0.66
18 0.36
2 -0.57
23 0.36
24 0.36
25 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.56
8 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 3 4 12 anion
5 1 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
042CF70A00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7806

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18259704501441180149
10465860 228 18128550257765377297
10857977 72 16878237397984084835
11031198 65 17988932166789269862
11062470 55 10737282437529327055
11132069 177 18261668272173878816
12346645 44 18272092673466397843
12932764 1 17749388135318943626
13380535 76 18411981381742560130
13705890 14 14405189486502215524
14251717 144 18411978061727143487
14325111 11 18413109454833782667
15219456 202 18116149978586100183
15309172 13 18408326592253994499
15775835 57 18410855481677020278
16945 1 17967819331469596650
17844478 74 17894635820487375245
18175812 5 17748828531281987975
18186145 218 18342182115730957262
190213 19 17561083596455440521
19422 9 17846781763211453383
201361 129 18057336002231276587
20279233 1 17530686485562756683
20645477 70 18263634066237633311
20711983 171 17489593307926714625
21028194 46 18260828202635984060
21524375 3 18411414042353453458
21730867 7 18334576806739429334
22485316 2 8646773270151397058
23235685 24 18342735221703712666
23402539 116 17918270935660534160
23402655 69 18272645710883284709
23557571 272 16443339824271453447
2748010 2 17976810991996761126
3248919 1 18342171142363907075
449060 50 18339090306883433481
4990 188 17489315178434096126
53748568 43 17489300863345054247
57812782 119 17313099735384275746
581208 293 18411695478501209759
81228 2 17760915638742493618

> <PUBCHEM_SHAPE_MULTIPOLES>
243.81
6.71
1.53
0.95
0.47
0.54
-0.04
-1.98
0.31
-0.6
-0.08
0.66
-0.18
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.14

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$