4482756
  -OEChem-06191318043D

 58 61  0     1  0  0  0  0  0999 V2000
   -6.9292   -4.2926    0.0268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1877    0.5838   -0.3147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    3.6902    1.2536 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.9199   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -2.7576   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -0.5503   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.0372    0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    1.7767   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.3302    0.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -2.6124    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6927   -1.3691    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252   -2.9337   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3698   -2.5625    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.4548    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -0.1406    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.2708    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    0.9250   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6539   -3.0729   -2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    1.0498   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    1.2634   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    2.0960   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.5334   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    3.4743   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    2.3423   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    4.2831   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    3.7171   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    2.2358    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -0.6121   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    0.0417   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -1.9870   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    0.1953   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506   -2.5793   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760   -0.3972   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947   -1.7845   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -3.0432    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258   -3.4686    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -3.8751   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1939   -2.1611   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515   -2.3588    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737   -3.5219    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409   -1.7866    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -2.4037    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284   -0.0856    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3308   -3.3858   -2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650   -3.8265   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1973   -2.1264   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    2.0048   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    0.4617    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    3.9536   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    5.3516   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    4.3755   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    0.7729   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    1.6805    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510    1.2740   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803   -2.2451   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -3.6790    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.1221    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -3.5782    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 27  2  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
  6 29  2  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 52  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4482756

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
138
164
181
94
144
110
114
118
105
177
159
75
155
68
104
123
119
227
109
190
100
127
160
129
218
162
149
210
81
59
158
213
124
171
112
150
185
205
134
116
115
228
97
58
28
156
29
131
189
147
62
57
193
99
217
53
40
90
125
91
151
133
220
30
165
198
136
77
157
34
84
93
182
48
166
222
83
31
120
107
71
55
178
73
51
200
187
202
137
130
67
24
86
76
47
201
191
212
141
208
113
70
154
173
122
41
128
82
85
204
188
88
142
65
224
196
117
145
64
153
126
42
7
25
95
45
148
146
207
74
43
78
203
221
44
174
66
96
63
38
101
194
211
186
225
103
32
20
35
111
195
69
36
168
92
14
152
56
214
23
192
12
135
16
18
172
13
215
5
46
80
17
170
72
52
139
26
102
61
1
230
98
27
223
21
8
6
87
132
37
161
33
206
19
50
197
209
108
140
143
22
2
176
79
167
11
180
106
179
15
175
199
226
183
54
121
60
3
229
219
169
89
10
49
184
4
163
39
216

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 0.14
11 -0.14
14 -0.15
15 -0.15
16 0.23
17 0.14
19 -0.15
2 -0.18
20 0.43
21 0.05
22 -0.15
23 -0.15
24 0.12
25 -0.15
26 -0.15
27 0.5
28 0.09
29 0.54
3 -0.38
30 0.08
31 -0.15
32 0.18
33 0.18
34 -0.15
35 0.28
4 -0.28
42 0.15
43 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.37
53 0.37
54 0.15
55 0.15
6 -0.57
7 -0.57
8 -0.55
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 13 hydrophobe
1 18 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 donor
5 4 7 16 17 20 rings
6 11 14 15 16 17 19 rings
6 21 22 23 24 25 26 rings
6 28 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
5

> <PUBCHEM_CONFORMER_ID>
004466C400000009

> <PUBCHEM_MMFF94_ENERGY>
112.8366

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.986

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18333727997407851010
10258705 36 17825679021915149347
10669705 251 18202007599374346998
10930396 42 14476955676084399747
10939801 23 18200029685540740588
11273773 46 18408316675823179341
11409948 8 18271791430126776994
11497681 19 18409451367655236140
117089 54 18341057333033070134
11963148 33 18117838790636450562
12013929 94 18342741815580837608
12539747 164 18337677391239731057
12592606 108 18339356466207213631
12728208 25 18273494576419289003
12758862 56 18334007316099521113
13165053 103 18130781296868281887
13248334 5 18121218950656444236
1361 4 18410294710163327660
13811026 1 18341612594667665582
13947947 140 18271531888329669514
14344974 204 18341333297619455038
15064986 96 17131274524207178972
15152005 304 18411149042930085686
15230672 131 18187916262974192939
15510800 12 18201723907914241638
16990366 60 18408878551855448280
19246450 95 18125458419075694593
19301676 85 18263362654470063467
19841028 212 18335698347665774160
2026 5 18340766048725855159
208703 8 18410287016927393160
20982279 24 17605282981727719435
21130935 74 18196934586109841105
212700 22 18341607122705757359
21585483 132 17968647204508881138
23559900 14 18265608969858041561
23569914 152 18055041464263873839
25025965 108 17917134066735006687
25242607 90 18341604915339824634
255183 451 18335140903919182844
3004659 81 18187921854715994945
406291 66 18410571790502660946
439807 62 18409728460847140320
5028188 123 18270976627148813316
5470011 282 17749393697755195092
5718773 13 18410290307241853928
57303763 176 18201154336372183917
6712543 237 16128655245209695318
96874 4 18410853291349051393
9896288 288 17987241014958833081

> <PUBCHEM_SHAPE_MULTIPOLES>
695.32
30.72
5.72
1
6.62
0.83
0.02
-35.06
-1.25
-1.04
0.1
1.44
-0.56
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1483.465

> <PUBCHEM_SHAPE_VOLUME>
391.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$