23279503
  -OEChem-04232405203D

 43 45  0     1  0  0  0  0  0999 V2000
   -5.0475   -1.1979    2.0839 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.9133   -0.3519 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6308    2.6567   -0.0399 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1049    3.0508    1.0623 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -1.4082    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -4.4629   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -4.3290    1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -0.5910    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    1.2932    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    0.8262   -1.8625 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9958    1.8078    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.2187    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    2.7774   -1.5057 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3116    3.7882    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    2.0962    1.8973 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6454    4.2978    1.8106 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6568    3.3254   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.3304   -0.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.0261   -2.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -1.3530    0.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -0.0153   -0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    1.1396   -2.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -3.3690   -0.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9809   -3.6436    0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1443   -2.1759    0.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4571   -2.2373    0.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3984   -1.6524   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.9881   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.7283   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -0.1798   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    0.3128   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -0.8160    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -3.1227   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -4.2573   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -2.4939    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.2019    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.3084   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -2.3966   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -4.1753   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -4.4503    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.8261   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.3868   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    1.4851   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 24  1  0  0  0  0
  7 40  1  0  0  0  0
  8 27  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 20 28  2  0  0  0  0
 20 32  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  2  0  0  0  0
 22 31  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  4  10  -1  13  -1  15  -1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23279503

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.95
11 -0.95
12 -0.54
13 -0.95
14 -0.95
15 -1.03
16 -1.03
17 -1.03
18 0.05
19 -0.57
2 1.44
20 -0.57
21 -0.62
22 -0.9
23 0.28
24 0.28
25 0.54
26 0.28
27 0.28
28 0.11
29 0.04
3 1.44
30 0.23
31 0.41
32 0.8
39 0.4
4 1.37
40 0.4
41 0.15
42 0.4
43 0.4
5 -0.56
6 -0.68
7 -0.68
8 -0.55
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 22 cation
1 22 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
3 18 19 29 cation
3 18 20 28 cation
3 20 21 32 cation
4 4 15 16 17 anion
5 18 19 28 29 30 rings
5 5 23 24 25 26 rings
6 20 21 28 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0163378F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.373

> <PUBCHEM_FEATURE_SELFOVERLAP>
107.263

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18056491547711666313
10165383 225 18045516453869463028
10675989 125 18339910576295968276
1100329 8 18124319564897567992
11578080 2 17750527187069729149
12422481 6 17629794226070722233
12788726 201 18200888348045151288
13140716 1 17979634860164092368
14866123 147 15019619248568011379
151778 21 18044945803076850132
19591789 44 18121217842469433275
19930381 70 18338517546723762603
20764821 26 17977660137127664656
23559900 14 17241889765985963391
2818148 4 17905347138548909678
35225 105 17038705866954403803
56638632 10 18198907096631657801
7226269 152 18269829982222779064
81228 2 17329127088717854011

> <PUBCHEM_SHAPE_MULTIPOLES>
570.76
8.1
5.69
1.81
1.72
0.02
-0.31
-0.53
0.36
-3.21
2.27
1.67
-0.51
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1162.138

> <PUBCHEM_SHAPE_VOLUME>
334.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$