70507909
  -OEChem-04232417133D

 55 58  0     1  0  0  0  0  0999 V2000
   -1.0672    2.2691    1.9987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    3.3477   -1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.7412   -2.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    0.4730   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.6619   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.3263   -1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    2.1335   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.5613    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    2.9642    0.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8667    1.3693    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7292    1.8024    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    2.4222   -0.6605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9879    1.6076   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    3.0269    2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    0.6420    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.6046   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    0.5748   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -0.1618    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    0.5590   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -1.6401    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.7558   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360   -2.5162   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -2.1333    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.9891    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -1.7447   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -3.8857   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -3.5026    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -2.2113    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -2.9670   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -4.3788    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -3.2004   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    4.0328    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.3113    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    2.7934    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    3.8784    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    3.3560    3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.2321    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.3247    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.9247    3.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.6938    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    3.8750   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015    0.0107   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    0.2650    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    1.3598   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    0.8045   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240   -2.1441   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -1.4599    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -0.2271    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.5757   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696   -4.5679   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -3.8866    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -2.3932    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -3.7374   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -5.4449    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -4.1522   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  2  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70507909

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
35
93
69
98
52
56
139
151
175
58
97
68
183
161
70
166
92
29
154
169
164
170
6
55
127
73
26
156
177
13
182
130
150
132
118
33
72
12
138
153
172
38
185
178
11
63
196
145
80
157
51
176
87
100
179
59
126
165
3
54
81
160
110
89
125
85
146
190
37
61
99
15
122
115
152
193
77
24
65
101
79
187
53
91
18
46
143
71
75
21
158
180
14
128
199
184
47
64
197
106
149
42
96
9
19
167
137
83
148
88
45
129
144
74
124
8
188
195
48
60
113
119
168
102
140
159
4
10
31
121
76
50
171
49
43
44
107
136
173
109
20
7
116
90
163
5
189
112
62
36
2
57
141
174
194
114
27
82
40
133
191
23
155
84
17
131
186
162
108
192
198
41
147
86
67
34
78
28
123
94
120
111
105
66
30
39
135
22
104
95
103
117
134
25
142
32
181

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.45
10 0.36
11 0.23
12 0.54
13 0.58
16 0.66
17 0.57
18 0.2
19 0.42
2 -0.66
20 -0.14
21 -0.14
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 -0.57
30 -0.15
31 -0.15
4 -0.43
40 0.37
41 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.57
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 11 14 15 hydrophobe
6 20 22 23 26 27 30 rings
6 21 24 25 28 29 31 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0433DD8500000001

> <PUBCHEM_MMFF94_ENERGY>
82.5505

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17057259747785132944
11285246 1 18040726874055925714
117089 54 18338523044076881214
11796584 16 18265043640286632896
12104220 4 12113903908119941767
12120059 20 17845647183729444830
12373685 5 17022903455146026210
12422481 6 15841286839151201212
12633257 1 16414644911580748709
12977781 61 18270378573615259800
13165053 137 16969697794250395434
13257819 101 10809343338940168664
13383661 66 17608671722632213491
1361 4 18409731768615621134
14251751 18 18409729564954383278
14251764 30 18412543249137129167
14950920 106 17130436894253282499
14951699 99 11095882696521155594
15163728 17 7853579010695511368
15575132 122 8069729807071848158
17909252 39 18265621072722005736
18393751 57 10663827399458705021
18603816 31 18121232986903837138
19315092 285 17058644303940075151
19611394 137 18272365353183919714
20775530 9 18335419106014477123
23379529 103 18335706086758952299
23559900 14 18336256929558892685
2838139 119 8358261410681005260
32027 91 18341326790722350241
437795 139 18114453505649782450
4435113 14 18272651247028070858
4461854 278 16246609010107518914
44880168 125 18410009971027640571
484985 159 18269844125180378105
563151 248 18192737569479545121
5951187 136 8067269095902235283
6201320 221 16901867307801203151
6371380 46 18270676464437120673
7970288 3 18193839477646337015
8863177 126 18412262857029981078
9849439 229 10375333144547614723

> <PUBCHEM_SHAPE_MULTIPOLES>
602.51
14.63
5.68
2.03
14.58
3.43
-0.69
20.54
2.06
-3.44
-0.69
-0.03
-1.06
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1281.54

> <PUBCHEM_SHAPE_VOLUME>
337.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$