69835434
  -OEChem-04262412143D

 80 84  0     1  0  0  0  0  0999 V2000
   -2.5951   -3.1611    3.1250 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -5.6144    1.1774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -0.3866   -2.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    1.5795    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.4538    1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    0.2048   -0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.3575    3.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.6800    0.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    1.1784   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    0.5939    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    2.0019    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -0.4297    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.1568   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076    0.1012   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.5751    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    2.3562    2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    0.0345    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.5620   -1.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5597   -0.7594   -1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8376    0.7374   -2.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731   -0.3529   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    0.5719   -3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.9696    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.7612   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -1.8358   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.9330   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    1.2840   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0201   -2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.9370    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -2.8936   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.5450    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -3.0957    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -4.0522   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612    2.0638    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -4.1533    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    1.1883    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    3.4328    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.6817    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464    3.9262   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3313    3.0507   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    2.7859    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    2.1173    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -0.5680    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -1.4278    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.2282   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    2.1686   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    1.0400   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065   -0.6658    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    3.3250    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    2.4824    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.0436    3.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -0.6815    3.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    0.1344   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    1.4847   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.2087   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5222   -1.3757   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683   -0.3804   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    1.5523   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.1715   -4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -0.3424    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -2.0117    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    1.3143    3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.4273    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    1.5732   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7438    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -2.9095   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -1.9321   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.8650   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    2.1019   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    1.5351   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.8199   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    0.0961   -3.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -1.1304    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.8491   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -4.8668   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004    0.1197    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    4.1236    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9757    0.9999    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024    4.9921   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3318    3.4350   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 31  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 62  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 63  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  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
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 32  1  0  0  0  0
 29 73  1  0  0  0  0
 30 33  2  0  0  0  0
 30 74  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 33 75  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 76  1  0  0  0  0
 37 39  2  0  0  0  0
 37 77  1  0  0  0  0
 38 40  2  0  0  0  0
 38 78  1  0  0  0  0
 39 40  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69835434

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
160
101
179
196
133
173
203
142
98
209
69
184
110
13
154
2
103
170
178
220
82
216
197
43
144
218
176
127
163
210
182
190
194
164
125
54
153
217
171
186
204
155
208
48
139
187
137
45
175
143
112
10
198
211
191
159
121
21
193
161
128
177
168
199
27
74
93
185
23
174
136
50
116
135
169
8
77
131
138
72
151
111
207
84
130
158
195
76
49
219
80
36
134
79
100
108
189
38
115
205
29
90
192
26
61
206
47
107
34
213
165
88
73
201
156
126
68
24
99
59
118
75
129
15
35
162
109
96
188
94
147
53
11
20
114
180
91
87
40
141
7
181
166
97
157
214
17
56
102
200
5
132
41
58
172
167
62
46
32
146
42
145
39
19
78
106
117
71
215
1
123
150
86
140
64
55
95
52
122
119
44
66
81
104
4
63
212
105
6
60
124
120
183
148
12
65
70
22
83
89
18
28
57
149
85
14
67
92
152
37
9
113
51
30
33
202
25
31
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 0.33
13 0.27
14 0.27
15 0.57
16 0.27
17 0.27
18 0.42
2 -0.18
23 0.3
24 0.3
25 -0.14
27 0.3
28 0.28
29 -0.15
3 -0.56
30 -0.15
31 0.54
32 0.18
33 -0.15
34 0.09
35 0.18
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
5 -0.57
6 -0.81
62 0.36
63 0.37
7 -0.9
73 0.15
74 0.15
75 0.15
76 0.15
77 0.15
78 0.15
79 0.15
8 -0.73
80 0.15
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 7 donor
1 8 donor
6 25 29 30 32 33 35 rings
6 3 9 18 24 27 28 rings
6 34 36 37 38 39 40 rings
6 6 13 14 20 21 22 rings
6 7 10 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04299AAA00000003

> <PUBCHEM_MMFF94_ENERGY>
112.0695

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.972

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18335973260011876643
11007060 377 18273204306188273577
11377469 6 17243872455949173175
11411753 29 18128828623887346258
11578080 2 18265355957096878006
11621639 183 17914586532621630888
11991303 11 18334297569946972023
12539747 72 18130788911570691565
13540713 4 17917429895349124448
13726171 33 18189068641180810220
15131766 46 16371866208257463060
15183329 4 15626221273615301404
15328829 1 17168721854440408303
15357212 105 18266756851059773980
15392192 104 17386301908659139281
21033648 29 17988071292714538980
21223535 225 16700630995205448609
25223398 141 18270414905012447110
4058900 60 18123765162161563969
4408954 64 17319041681638563139
44880168 125 18040993995805872966
508180 173 16486415360862980216
5912855 24 17240770648079771314
59755656 520 18410007707147099487
6086070 43 17489591134895146958
6697151 62 16629699344857115422
7288768 16 18339914940556727543
9658208 31 18413387631170030464
9981440 41 17988343945232805551

> <PUBCHEM_SHAPE_MULTIPOLES>
789.39
17.96
5.25
3.23
7.95
6.27
-0.61
-17.07
-0.55
-13.08
-1.98
6.01
0.11
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1669.112

> <PUBCHEM_SHAPE_VOLUME>
441.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$