70505712
  -OEChem-04162414443D

 73 75  0     1  0  0  0  0  0999 V2000
   -5.3616   -1.1000    1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -3.9529   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    2.8380    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063    0.1975   -1.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    2.5501    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -2.4758    0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576    0.0582   -0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -2.7680    0.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.2893    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137    1.9193   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    2.1794    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    2.8187   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    3.6405    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    4.2638   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    4.4940   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -2.1993   -0.3012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4536   -3.6181   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -1.2922    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.0464    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -3.9385    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -1.5524    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -3.4370   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -2.9197    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -1.7620    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -1.6227   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.5302   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.6790   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    0.6530    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.6876    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    0.3556   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    1.5389   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    2.9084    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -1.0427   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    2.5447    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    1.0112    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5285    2.4919   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2041    1.1188   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    2.1236    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    1.7570    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    2.4130   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204    2.8327   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069    3.7317    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    4.0461    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8541    4.6320   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214    4.8869   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    4.3397   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700    5.5507   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -1.9292   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    0.0419   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -3.4137   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -4.5315   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.4328    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.9974   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324   -4.7633   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -4.2676    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -1.6934    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -0.6749    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294   -3.1645   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -4.1841   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806   -3.9077    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -1.1032    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -2.3358   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -1.6202   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    0.7522    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    3.8876    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    2.1569    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    2.8659    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -0.9942   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -1.1891   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   -1.8845   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    2.6249    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664    1.6356    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3240    3.4096    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 49  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  2  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  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
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70505712

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
16 0.33
17 0.27
18 0.27
19 0.57
2 -0.57
20 0.3
21 0.3
23 0.62
24 -0.14
25 -0.18
26 0.03
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.08
31 0.08
32 0.28
33 0.28
34 0.28
4 -0.36
49 0.37
5 -0.36
6 -0.81
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.73
8 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <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 26 27 28 29 30 31 rings
6 6 8 17 18 20 21 rings
7 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0433D4F000000002

> <PUBCHEM_MMFF94_ENERGY>
111.5161

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10771551 21 18055352440210962641
10864689 126 18338796706750257740
10985338 8 18341320094278622731
11828042 226 18340199676000113641
11973864 155 17770517343487246497
12013929 29 17910397187008054193
13383665 225 18115604776588176980
13690498 29 17487612155610076071
14512766 119 18409167727043908357
14790565 3 18122623852222974627
16728433 281 18338531789310563500
19053607 189 18194104236773823329
20058555 10 18336264544646307853
21223535 225 18341887507102822110
21859007 373 18127401466373963264
22033318 11 17530961355048733404
23191077 185 18337942446424782315
23569914 2 17484195895134750584
2748736 6 18335974269102064701
2838139 119 18341049700533488526
3525247 154 18131064948133168320
3918712 181 18335974269471849581
4144715 1 18187939373297297819
42767 28 18343303634871599624
437795 171 17899408689132785149
437795 83 18412255169191405199
44426695 248 14996581606378613705

> <PUBCHEM_SHAPE_MULTIPOLES>
655.41
23.92
6.55
1.35
18.4
0.78
-0.23
21.45
-6.33
-9.16
0.11
0.19
0.94
4.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1349.76

> <PUBCHEM_SHAPE_VOLUME>
375.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$