46948700
  -OEChem-04252416323D

 49 52  0     1  0  0  0  0  0999 V2000
   -0.3771   -0.8330    2.1292 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601   -2.6025   -0.0693 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    2.0574   -1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -0.9535   -1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    2.0974   -1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    2.2172    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -1.2069    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.5285    0.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.1784   -0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5488   -0.5345    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -1.8015    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -0.5822   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.2506   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -1.5565   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -2.7700    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    2.7993    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -2.7048    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    2.6490    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.8562    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -3.5217   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    2.4388   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    2.7191    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    2.3048   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    2.3733    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    2.5798    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -1.8245    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -3.4901   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.6413    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    2.0425   -1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -0.7168    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.1602    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -1.9380    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -2.7260    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    0.0700   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.5143   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864   -1.6103   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.8125    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -3.6497   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -2.8986    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    3.2178    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    3.5033   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -4.1874   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.3813   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    2.8796    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    2.6316    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.1620    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -4.1317   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.0689   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    2.8296   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948700

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
11 0.22
13 0.58
14 0.57
15 0.2
16 0.44
17 -0.14
18 -0.14
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 0.18
29 0.56
3 -0.57
37 0.37
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
6 -0.36
7 -0.51
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
4 7 9 10 11 rings
5 5 6 23 24 29 rings
6 17 19 20 26 27 28 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CC615C00000001

> <PUBCHEM_MMFF94_ENERGY>
62.8483

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.828

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18339354158997476616
11578080 2 17916853755203212256
12156800 1 17902751354487574547
12422481 6 18191615024189586865
12788726 201 18337961206825262314
13122387 1 17906172854147455585
13140716 1 18412256221279407936
13583140 156 17096666291842597840
15210252 30 17536875846673844436
17093844 170 17905882931023353977
17138139 8 17983258670026782965
17492 54 18189330174312615581
19930381 70 17618792353714349241
20567600 299 17336185339293211355
20764821 26 18411412938557141585
20905425 154 18196374946684466444
22113638 7 18264483984409454424
23419403 2 17488161859334755971
238 59 17756145583564926909
25265897 201 16765398011281450511
3014063 31 18267301117814734575
3052486 1 18335404760612354546
35225 105 18335141934283260486
437795 51 18191279703682854567
463206 1 18268420244363505237
469060 322 17531546320930492031
6287921 2 17334218922939584987
7237137 82 18265638588067988180

> <PUBCHEM_SHAPE_MULTIPOLES>
567.11
8.09
5.4
1.61
2.79
0.17
0.13
-2.21
-1.75
-4.65
-0.11
-0.03
0.56
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1215.148

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$