57397870
  -OEChem-04242416153D

 56 59  0     1  0  0  0  0  0999 V2000
   10.1766   -0.0943    0.0790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.8274    0.4415 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.4393    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3509   -3.3210    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -3.4353    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    1.4758    0.0352 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0581    1.1837   -0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.6241   -0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    1.8277   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2767    2.9615    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    0.8070   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    3.6151    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    2.5907    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    0.7485   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.2524   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    0.5309    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.6183    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    1.3907   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -0.0867    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022   -1.3430    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499    0.6659   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2678   -0.7010   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -1.3606   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.5427   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209   -2.7681    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -2.4481   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -0.4340    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    0.8219   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -1.5849    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    0.9271   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556   -1.4798    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2238    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    2.2693   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    3.7131    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.6106    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    0.0842   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.2429    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    4.3977    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    4.1038   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    3.1048    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    2.2001    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.8322   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.7092   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    2.3046   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -1.1299    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    2.4520   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1565    1.1657   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2105   -1.2267   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.1652   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -3.3672   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -2.6697    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    1.7539   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -2.5745    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3530   -4.2818    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    1.9116   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -2.3850    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  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 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57397870

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
11 0.37
13 0.37
14 0.1
15 0.3
16 0.71
17 -0.15
18 -0.15
19 -0.05
2 -0.08
20 0.09
21 -0.15
22 -0.15
23 0.05
24 0.33
25 0.63
26 0.18
27 0.05
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.18
4 -0.65
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
52 0.15
53 0.15
54 0.5
55 0.15
56 0.15
6 -0.84
7 -0.66
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 acceptor
3 4 5 25 anion
5 2 8 19 23 24 rings
6 14 17 18 20 21 22 rings
6 27 28 29 30 31 32 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036BD26E00000002

> <PUBCHEM_MMFF94_ENERGY>
103.1276

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18052257298004027382
10076449 9 17203608186148362496
100830 39 18411700980470529402
10100884 174 18335137656570803978
10391435 84 18408878555770561579
10462674 296 17698145585545238927
10595046 47 18339079264359160536
11135609 99 18338517546807957471
11315181 36 18410012109578683633
11475781 23 11314301716307552210
11477941 20 16515677837161974741
11497681 19 18333729092333853566
11963148 33 18336538352764380794
12082328 90 18129942278663372396
12522641 126 18116719702125850396
12643181 29 18408321082607454207
1361 4 18339078181880280474
13631057 29 18410854352480345337
13740195 50 18342170090893212466
14068700 675 18260831518430455941
14168556 18 18341610456100733456
14202775 3 18271811169560040454
14394314 77 18340209584172816945
1454969 45 18335140886654202788
150020 25 18412822478220392976
15274700 256 18336826490067901730
15461852 350 18335990805227262476
15728490 51 18409729569133306254
17686467 74 18412258458999905096
18335252 98 18059858342562574350
18608769 82 18343017805072226838
19315958 150 18126855885384707761
19611394 137 18341615965979304520
20105231 36 16917352520343108798
21130935 74 18268427941883760410
21315759 40 18113621149741106732
21365058 27 16200148785756580326
21792961 116 17560803191753800594
21792965 131 17895462671066259538
23559900 14 18339071697059743361
23569917 315 18270687464138931790
23569943 247 17831300494229065914
249057 25 18115039532462881588
249057 3 10737295635974695552
2747138 104 18343578560155221536
3004659 81 18113896083461500529
395649 100 18335420166765494475
4073 2 18270124496202826307
4149490 64 17604726589534431409
4325135 7 18410572869024619204
437795 51 17703781561836405784
4461854 278 17988369268661222535
4625314 4 18409448046928000396
484989 97 18342176704510144480
5047190 19 17604445105593675667
5381727 24 18413103937056561994
54039377 194 18187089499039396043
54583773 228 18335708295332569924
58083652 198 16056871455574342129
59682541 35 18131345320014224602
6673363 416 18272658952827588720
70634741 139 18410290268893441173
9896288 288 18058454214395033753

> <PUBCHEM_SHAPE_MULTIPOLES>
631.71
27.73
3.34
0.94
31.89
0.59
0.17
11.96
-0.23
-7.02
-0.63
-0.32
-0.3
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.201

> <PUBCHEM_SHAPE_VOLUME>
355.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$