70505550
  -OEChem-04262401353D

 70 72  0     1  0  0  0  0  0999 V2000
   -5.6571   -0.5123    1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -3.9155   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    2.5399    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -0.2899   -1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    2.0627    0.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -2.0359    0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.7106   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -2.5934    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    1.9693    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    2.7828    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    2.7716   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    3.3522   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029    3.3409   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    4.1556   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957   -1.6170   -0.3238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9872   -3.2067   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.9355    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -0.4393    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -3.6747    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -1.3452    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928   -2.7690   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -2.8573    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.7964    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.7266   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -0.7347   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -0.9787   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    0.4487    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    1.3882    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.0392   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    1.1443    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    2.7110    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5099    0.1554   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430    1.9342    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434    1.7355    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    2.1709    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.6153    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933    3.6023   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    2.1462   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    2.5348   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    3.9916    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2651    3.9758   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    2.5291   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    5.0579   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    4.4899   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -1.3189   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    0.6938   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -2.9771   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -4.0633   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.0601    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -0.6166   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -4.5202   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -4.0273    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.5161    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -0.5247    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8046   -2.3938   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -3.5083   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -3.2775    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.1524    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -2.4235   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -1.8993   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    0.6248    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    3.6758    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.9479    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.7695    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -0.1106   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    1.2423   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -0.3367   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    2.0313    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668    0.9732    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.7366    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  2  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 46  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70505550

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
123
39
135
108
58
154
47
142
168
105
50
16
174
72
184
70
112
42
110
67
98
115
57
96
166
68
107
187
12
93
60
133
106
38
52
151
33
183
59
118
103
127
162
119
159
182
145
53
74
79
113
136
90
180
55
40
175
7
191
192
117
51
167
190
138
82
89
26
185
163
78
147
189
158
84
170
61
81
46
157
45
77
150
99
109
155
91
6
32
125
169
69
87
131
95
22
165
102
86
171
141
129
176
130
126
80
24
36
20
122
164
121
17
179
44
94
73
148
153
152
144
156
4
186
19
56
92
132
181
18
88
100
27
161
97
49
37
13
85
140
66
188
178
3
173
23
101
71
76
128
28
62
48
35
83
160
137
134
31
65
11
10
29
149
41
139
120
54
172
114
25
63
8
64
177
143
146
14
30
75
1
9
124
15
43
116
111
34
104
21
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
15 0.33
16 0.27
17 0.27
18 0.57
19 0.3
2 -0.57
20 0.3
22 0.62
23 -0.14
24 -0.18
25 0.03
26 -0.15
27 -0.15
28 0.08
29 0.08
3 -0.36
30 0.08
31 0.28
32 0.28
33 0.28
4 -0.36
46 0.37
5 -0.36
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
7 -0.73
8 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
6 25 26 27 28 29 30 rings
6 6 8 16 17 19 20 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0433D44E00000002

> <PUBCHEM_MMFF94_ENERGY>
102.4454

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18266737978556282997
10883706 163 18188485895090027861
10951579 204 18338814351040432268
13383665 225 18115603664186223132
13690498 29 17488453264957207431
14294032 229 17967813830434337876
15980000 95 17111845968772087219
16728433 281 18339094726342179100
19304152 47 18041010522860912523
20058555 10 18335984160454107949
21223535 225 18342166778724419100
21859007 373 18341327886065773682
21927370 108 18046920544243499035
23569914 2 17555406852297556768
2747138 104 18188784971496929859
2838139 119 18412823603280720278
3418910 222 17685505633650866503
3525247 154 18131062736409666168
3918712 181 18337381644133960673
42767 28 18272090461474078640
437795 171 17682955497178492301
437795 83 18412254056752664565
44249763 50 18271512165728946251
50150288 127 16556506960019423705
636775 72 18267301113831296208

> <PUBCHEM_SHAPE_MULTIPOLES>
634.83
23.07
5.58
1.45
18.08
0.41
-0.35
17.56
-4.99
-8.6
-0.48
1.4
1.09
3.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.829

> <PUBCHEM_SHAPE_VOLUME>
363.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$