60182296
  -OEChem-04232414063D

 40 43  0     0  0  0  0  0  0999 V2000
   -5.6387   -0.0378   -1.6240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    3.0210    0.1270 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    2.1480   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -1.5553   -0.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -1.4126   -0.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.1420   -0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    2.1921    1.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    2.6191    1.9461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -2.8318   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -2.7929    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.3834   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    0.5019   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    1.9662   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -2.7830    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -2.7663   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.7465    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -2.7296   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -2.7199    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    1.4518    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    1.9282    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.5770    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    1.2003    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.2430   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    0.7396    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    0.7823   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.5306   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -3.5618   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -3.1582   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.2835   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.1880   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.2266   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -2.8026    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -2.7704   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -2.7376    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -2.7067   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -2.6893    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    1.3551    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    1.4271   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.5467    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.6230   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60182296

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
129
117
14
74
78
106
157
92
133
87
35
137
33
60
62
153
115
40
125
15
32
23
159
77
73
95
94
121
113
131
89
31
6
16
161
107
158
49
160
132
148
4
80
93
110
69
102
138
9
18
26
12
147
149
128
22
116
61
58
118
99
52
97
2
46
27
82
83
59
42
108
70
36
51
142
100
65
3
67
45
84
68
48
98
144
81
7
152
146
156
136
114
103
39
123
76
75
34
28
86
112
43
63
155
150
109
124
141
53
120
5
101
56
122
140
154
71
41
139
57
37
50
90
20
135
134
17
29
64
88
55
111
19
10
127
104
105
85
25
126
54
79
47
66
24
91
72
38
11
151
145
21
30
119
143
44
8
13
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 -0.14
11 -0.3
12 0.05
13 0.41
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.05
2 -0.29
20 0.43
21 0.53
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
29 0.15
3 -0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.31
40 0.15
5 -0.42
6 -0.23
7 -0.34
8 -0.34
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 3 7 8 20 21 rings
5 4 5 6 11 12 rings
6 10 14 15 16 17 18 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03964F1800000001

> <PUBCHEM_MMFF94_ENERGY>
40.2566

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 17039547616981215462
10675989 125 18339635651360778701
1100329 8 18410579466147120186
11014199 57 17185877190866528719
11135609 187 18411697733887126141
11244481 83 13109523940569515373
11370993 70 18113618975759453815
12156800 1 15043790396669173610
12422481 6 17827393100169677371
12539773 59 17270900332986581881
12597179 24 18125422362075644464
13122387 1 18338246963731100402
13402501 40 18122635117215498835
13617811 41 17968645121681571949
14114207 22 16675204853084261131
144659 39 18117826923151013336
14787075 74 18412545383930749223
14931854 50 18411984620036502342
17093844 170 17833549376704200521
17492 54 18335421236011962575
19026451 147 18122325905604052919
20764821 26 18268993274472664840
20775438 99 17841680154034853431
21304303 94 18339631317869587015
21857420 4 16385865971944442629
238 59 18336820914482737927
3052486 1 17752475722941316849
3298306 158 18261941991004200885
35225 105 17978552746810639830
437795 51 18410017650592546763
4409770 3 16757442048053473840
463206 1 17905610995079265376
484989 97 18335709402669546263
6287921 2 17553769451913652319
6669772 16 18263626506952222288
9981440 41 16479621779432409361

> <PUBCHEM_SHAPE_MULTIPOLES>
510.01
7.67
4.68
1.84
4.26
2.37
0.47
-2.9
-4.16
-1.99
1.7
0.65
-0.11
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.716

> <PUBCHEM_SHAPE_VOLUME>
286.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$