60158637
  -OEChem-04242412533D

 69 71  0     1  0  0  0  0  0999 V2000
   -2.9628   -1.1679    2.8405 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    1.1524    1.0390 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    2.5702   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    1.6592    1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.0718    0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    3.1630   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    0.2346   -0.2296 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.9627   -1.9463   -1.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.4116   -0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -3.0037   -0.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    0.8204   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5248    0.4904   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -0.8768   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.4930   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -1.9918   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.3165   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.9287   -2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049   -1.1676    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -2.7887   -2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -0.0800    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -2.5919   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -1.0620    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.0448    1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.6482   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -2.0086    3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.9915    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    3.9521   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -1.2746   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.9734    3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    0.0211   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.1683   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.0728    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    2.4187    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    2.3670   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    1.2717    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    3.7010    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    0.5082   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.5622    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    1.2493   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.6669   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.1225   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -0.2829   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -2.1878   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.3579   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.9787   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.8278   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0852   -0.0612   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -1.1457    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080   -2.1581    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -0.4265    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -2.4873   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -3.8549   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.7011    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.8368   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -2.7821    3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.9660    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -1.0872   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216   -1.9659   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    4.0099   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    4.4436   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    4.4513   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.7109    3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    1.1462   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -0.8144    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    3.2538   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125    1.2984    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    3.7893    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    3.7569    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    4.5609    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 26 56  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158637

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.11
10 -0.42
11 0.42
14 0.36
16 0.66
19 0.18
2 1.45
20 -0.01
21 0.05
22 0.11
23 -0.15
24 -0.3
25 -0.15
26 -0.15
27 0.28
28 0.4
29 -0.15
3 -0.43
30 -0.14
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.15
36 0.14
4 -0.65
5 -0.65
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.85
8 0.31
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 13 17 18 hydrophobe
5 8 9 10 21 24 rings
6 20 22 23 25 26 29 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0395F2AD00000001

> <PUBCHEM_MMFF94_ENERGY>
73.503

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 18334564716822923864
11828532 37 16665167640075850587
12107698 1 18334569097637097398
12156800 1 17195671967090391206
12166972 35 17845939507604283846
12633257 1 16371001953895438606
13560911 43 18342175549485668774
13583140 156 18262812782802405730
1361 2 18270400632293062828
13617811 41 17988349464740554321
13642711 20 17750785726567546943
14468879 13 18336834173131189748
15219462 58 17676770851692913001
15406563 5 17607208070723231357
19930381 70 18272656692809147308
20764821 26 17129831007184625430
22121540 332 17248963968523669185
238 59 18201452333211550890
35225 105 17241626085664856194
469060 322 17835537281269917022

> <PUBCHEM_SHAPE_MULTIPOLES>
707.25
11.02
4.23
3.4
1.51
2.33
-2.09
3.99
2.52
-1.41
1.12
0.12
-2.68
2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1449.169

> <PUBCHEM_SHAPE_VOLUME>
414.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$