70202318
  -OEChem-05112401483D

 69 72  0     1  0  0  0  0  0999 V2000
   -2.8925   -0.9454   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803    0.1698    0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    0.2569    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.0804   -0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0260    1.1978    0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.3764   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.0110   -0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -1.4267   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    0.3422   -0.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -1.7782    0.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -2.5414    1.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.6944   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.9566    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.0295   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -2.2248    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -1.4335   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341   -2.1500   -0.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1446   -0.8077   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -3.6111   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704   -4.3667    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    0.5438   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.3995    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -1.5446    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.2811    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    1.7030   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -0.1781    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    1.9305   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    0.9892    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    1.3553    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714    1.7122    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5294    4.2022    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    0.7218   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0208    2.5545   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8339    1.2016    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3329    2.8863   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1459    1.5333    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3955    2.3757   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.0499   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.4531   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.8938    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -1.2424    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.7660   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.4313   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -3.0110   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -2.5945    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -2.0549    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -3.6944   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -4.1044   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -1.7413   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -5.4218    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -3.9661    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -4.3145    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    2.4510   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -0.8917    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -2.7294    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -3.3379    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799    1.1830    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    2.1768    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    5.0371   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    3.9746    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    4.4955    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9833    0.9686    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8444    1.2066   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103   -0.3649   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014    2.9569   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525    0.5428    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273    3.5417   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9734    1.1354    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4171    2.6338   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 49  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  2  0  0  0  0
 11 23  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  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 15  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 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 36  2  0  0  0  0
 34 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
 36 37  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70202318

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
162
140
131
23
106
118
54
60
103
195
168
191
71
194
95
104
151
117
147
193
119
101
77
160
134
120
153
175
81
50
57
157
38
100
25
203
30
68
65
130
76
215
122
79
141
37
172
42
169
165
112
138
186
121
44
181
163
148
56
136
149
125
161
202
51
183
189
74
155
69
43
78
14
196
58
98
152
16
109
35
93
11
24
174
214
150
94
48
170
61
217
83
113
173
102
33
198
179
132
212
27
137
123
154
187
204
164
15
66
180
75
107
210
135
41
40
116
166
129
111
53
208
146
86
105
213
108
114
128
91
110
205
6
29
18
22
4
177
145
39
13
200
144
156
73
124
80
139
171
47
9
31
115
207
45
190
85
185
70
88
167
19
17
126
158
178
182
209
63
197
143
26
55
142
192
90
99
201
59
127
34
89
28
72
216
184
133
82
96
64
84
188
206
32
67
8
52
12
49
5
97
159
10
92
46
2
20
62
176
211
3
87
199
36
7
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 -0.62
11 -0.9
12 0.3
13 0.3
14 0.37
15 0.37
16 0.57
17 0.36
18 0.72
2 -0.43
21 0.31
23 0.41
24 0.78
25 -0.15
26 -0.15
27 0.08
28 0.08
29 0.42
3 -0.57
30 -0.14
31 0.28
32 0.28
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.36
49 0.37
5 -0.36
53 0.15
54 0.15
55 0.4
56 0.4
6 -0.66
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.84
8 -0.73
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
4 7 9 10 18 cation
6 21 22 25 26 27 28 rings
6 30 33 34 35 36 37 rings
6 6 7 12 13 14 15 rings
6 9 10 18 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042F33CE00000001

> <PUBCHEM_MMFF94_ENERGY>
134.2243

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261395520882381725
10029044 110 17702952414844054249
10930396 42 17312821572766873485
11578821 258 18411138013939340233
12013929 27 10303823081055866360
12522641 68 17989203734142307607
13530399 1 18263087759884403852
13673619 4 12179853805860676087
13947947 19 18060697308500024305
14394314 77 18335138743191709212
14904525 67 17987228018751987584
150020 25 13254786941971431701
15183329 4 14045753638331017974
15198563 99 15123523487922651027
15274700 208 17560223812891908488
1577012 14 18341890792558169911
15840311 113 18336270041640028982
15890870 6 18342457011656644433
19302320 297 18260268551429118660
19315958 150 18410578340707829331
2026 5 8286210443704561377
21585482 111 18339644546628276404
22002106 203 10159437379810118908
22149856 69 17676212368642492966
23576562 1 15912744203352153945
24771293 8 18409446986635113599
25242607 90 12685101410293308033
406291 66 8502654801095456665
4403749 210 18409172117714366155
54039377 194 8430313537584391641

> <PUBCHEM_SHAPE_MULTIPOLES>
702.21
37.45
4.29
1.29
24.12
0.62
-0.23
-42.32
8.34
2.36
-0.07
0.76
0.25
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1497.968

> <PUBCHEM_SHAPE_VOLUME>
388.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$