23560503
  -OEChem-10101915553D

 73 75  0     1  0  0  0  0  0999 V2000
   -2.1499    5.5771   -0.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -0.4620   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.6659   -1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    1.8423   -0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -1.8183    1.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -2.6742   -1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -1.8216   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    2.0385    1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -3.1031    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -4.5503   -0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -1.1013    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -0.5574    0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5413    0.7464    0.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4307   -1.7721    0.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3585    0.6923   -0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2567   -1.6980   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4705    1.9157   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.8225   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.9234    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    3.0336   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    3.0490    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -1.3262   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.3963    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -2.5219    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    4.1592   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    4.1669   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    3.0174    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794   -1.3628   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    3.5304    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -2.4838    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -3.6125   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    1.9170    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.3305   -2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    2.0716   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    0.7480    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    1.0574   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.2662    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -0.1116    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -2.4390    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -3.3814   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.5050    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    0.8634    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -2.6954   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.6345   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.7470   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -2.7628    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -3.7964   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.0646    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    3.0406   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    5.0224   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    3.9571    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    2.8881    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -1.8943   -3.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -1.8938   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -0.3442   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    3.1600   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    3.9730    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    4.2982   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.4501    4.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -3.0509    4.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -2.9404    3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -2.3508   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -4.0894   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -3.3691   -3.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    2.9779   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    0.6163    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757    1.1832   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -1.1480    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -2.5756    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980   -2.6862    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -3.2861   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -3.1382   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -4.4197   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 31  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  2  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 27 32  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 36  1  0  0  0  0
 34 65  1  0  0  0  0
 35 37  2  0  0  0  0
 35 66  1  0  0  0  0
 36 38  2  0  0  0  0
 36 67  1  0  0  0  0
 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23560503

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
10 -0.57
11 -0.36
12 0.28
13 0.28
14 0.28
15 0.42
16 0.28
17 -0.14
18 0.28
19 -0.15
2 -0.56
20 -0.15
21 -0.14
22 0.66
23 0.66
24 0.66
25 -0.15
26 0.18
27 0.29
28 0.06
29 0.06
3 -0.43
30 0.06
31 0.66
32 -0.14
33 0.06
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
39 0.28
4 -0.43
48 0.15
49 0.15
5 -0.43
50 0.15
6 -0.43
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 17 19 20 21 25 26 rings
6 2 12 13 14 15 16 rings
6 32 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0167813700000001

> <PUBCHEM_MMFF94_ENERGY>
97.8568

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10815517 723 18202003226728010815
11578080 2 16557888165851403122
12156800 1 17769062959610774409
13636023 20 18336542815371824361
13782708 43 18269846324372691972
14117953 113 18341903957492236607
15001296 14 18411133623975341729
15250474 111 17752487542733702368
15297060 5 17702961223215069563
20775530 9 18335144198464462441
21133410 171 17754412921286830107
22113638 7 18340773749379930245
23559900 14 16970548816238536366
23569914 152 12325611586687632808
4403749 210 18195797488912307004
463206 1 17909834568056803921

> <PUBCHEM_SHAPE_MULTIPOLES>
766.36
13.2
7.1
2.3
5.41
3.31
-1.23
-6.86
-0.46
3.44
1.64
-1.92
-2.18
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1597.373

> <PUBCHEM_SHAPE_VOLUME>
432.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$