70118178
  -OEChem-04252411533D

 80 83  0     1  0  0  0  0  0999 V2000
   -1.1006    3.6915   -3.7822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    6.3389   -2.3719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.6854    2.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471   -2.0845   -0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.3733    1.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -0.2427    1.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.3034    1.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9984   -2.5168   -2.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -1.9794    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -1.8596   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -1.6336    2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -0.4959   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -0.2771    2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.2172    0.8850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4944    1.0407    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.8815    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315   -3.3754    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    2.0687    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862   -3.7005   -0.5487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0637    3.2550    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.8154    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    1.9067    3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -5.0974   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8710   -2.6934   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.2161    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    3.0554   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    4.3957    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -0.2485   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    3.9964   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    5.3367   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    5.1370   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -1.4436   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -1.2740   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -2.7270   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -2.3878   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -3.8408   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -3.6712   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -2.2065   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -5.2129   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -1.2285    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -2.6537   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.9747   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -1.6136    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -2.4098    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.4963   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    0.2873   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    0.5219    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -0.1153    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    1.8053    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.3761    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.1095    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    0.5042   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -4.1287    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843   -3.4480    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.6380   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    3.0570    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -3.7129   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    2.8111    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.1884    3.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    2.4034    4.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.9170    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551   -5.8550   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565   -5.3569   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2024   -5.1555    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    2.1700   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    4.5899    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.5648   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -0.5035   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    6.2199    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795   -1.8674   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326   -3.0261   -2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596   -0.2736   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -2.8595   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -4.5395   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -2.1880   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -1.2712   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -3.0181   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -5.5290    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -5.2473   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -5.9355   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 57  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  2  0  0  0  0
 27 66  1  0  0  0  0
 28 32  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 72  1  0  0  0  0
 34 36  2  0  0  0  0
 34 73  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70118178

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
12 0.27
13 0.27
14 0.42
15 0.27
18 0.3
19 0.06
2 -0.18
20 -0.14
21 0.3
22 0.28
24 0.57
25 0.57
26 -0.15
27 -0.15
28 0.2
29 0.18
3 -0.56
30 -0.15
31 0.18
32 -0.14
33 -0.15
34 -0.15
35 -0.14
36 -0.14
37 -0.15
38 0.14
39 0.14
4 -0.57
5 -0.57
6 -0.81
65 0.15
66 0.15
69 0.15
7 -0.66
70 0.37
71 0.37
72 0.15
73 0.15
74 0.15
8 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 donor
6 20 26 27 29 30 31 rings
6 3 7 14 18 21 22 rings
6 32 33 34 35 36 37 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042DEB2200000006

> <PUBCHEM_MMFF94_ENERGY>
95.6418

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
11093857 51 17618513515584100080
11297750 10 18342734118340554360
11331351 85 18340219539685456953
11991303 11 17827643538942832949
12633046 712 18059012762308086168
12977781 61 18126258889040597088
131258 38 17414702465270658038
13690498 29 18263658272815264376
15448158 6 18200035036278759258
15484559 13 17537152928331891352
15803439 3 17393593689017002621
19315092 285 17560528390502602410
21756936 100 15794579517180703856
23523787 8 17614266771991223300
24204213 265 18269824467516108311
25019877 29 17469623818745829405
3383291 50 17548978853965317562
3388396 114 17535790504760662436
3534868 343 17835809965044607001
4046055 25 18335147479022833581
437795 70 18041549305059680789
44880168 125 18339931403066458793
484985 159 17769106652777397608
5223283 242 18336834186791714351
6695519 79 17054946629277211632
9831232 110 18122340440232734375

> <PUBCHEM_SHAPE_MULTIPOLES>
773.79
17.78
9.83
2.85
6.39
6.79
0.09
-37.77
-8.53
-10.03
-6.59
-0.64
3.21
4.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1609.106

> <PUBCHEM_SHAPE_VOLUME>
441.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$