54657215
  -OEChem-04252421013D

 65 68  0     1  0  0  0  0  0999 V2000
    3.4188    0.4321    1.5921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.0558    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.3398   -2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -2.9115    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    4.3565    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -2.9631   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -0.6288   -0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    2.9277    1.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -3.2673    0.7455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    0.7750    0.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4900    1.3773   -0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8177    1.0181    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.6804    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.3492    1.5935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2694    1.0519   -2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    2.8517    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -1.7877   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -0.8444   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.7399   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    3.4777    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -1.0700   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -2.4922    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.1468   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -2.5505   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.8827   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    3.3362    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.5556   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.4302    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    1.2381    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.1804   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -4.2916    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.5451   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    2.4874   -2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.1697   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -4.5195    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    1.3749   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.4699   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    2.0770    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    0.4525    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    0.9632    3.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.4067    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.8698    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    1.5445   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.4545   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    3.0513    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    3.3796    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -0.6905    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309   -1.8578   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151   -0.1382   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -3.0283    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -0.6322   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    2.2310    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.8958   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    3.2187    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    4.4098    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -3.7236    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    4.2057   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -3.7989    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -5.2564    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.4784   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    2.9735   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.6305   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -3.5703    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -5.1431    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -5.0217    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 52  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  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 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  2  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54657215

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
191
82
192
203
26
117
165
142
106
39
86
145
23
166
110
87
215
209
77
171
149
79
199
124
206
200
214
122
181
11
2
94
207
189
74
31
179
49
178
193
25
153
101
136
123
158
202
130
68
14
67
43
97
47
80
198
44
187
195
139
204
120
137
29
188
62
12
116
210
76
55
56
66
196
182
177
146
148
172
119
50
92
107
140
6
108
168
150
21
197
170
132
154
103
16
213
138
152
5
27
89
147
184
157
176
205
201
128
109
53
141
115
169
95
125
155
78
194
93
71
59
34
7
183
13
36
175
185
111
84
65
3
85
48
63
211
69
156
75
90
88
51
143
35
173
73
163
118
164
113
174
167
52
135
38
98
131
61
32
159
161
129
91
144
134
208
81
24
57
83
54
212
127
45
151
22
160
112
96
186
72
33
41
162
42
10
102
37
58
70
30
46
60
15
114
190
99
17
126
64
180
8
100
40
19
121
18
104
9
133
105
4
28
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 0.3
11 0.28
14 0.28
15 0.28
16 0.06
17 0.54
18 0.3
19 0.09
2 -0.56
20 0.57
21 0.08
22 -0.15
23 -0.15
24 0.12
25 -0.15
26 0.44
27 -0.14
28 0.57
29 0.18
3 -0.36
30 -0.15
31 0.06
32 -0.15
33 -0.15
34 -0.15
4 -0.57
5 -0.57
50 0.15
51 0.15
52 0.37
53 0.15
56 0.37
57 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
7 -0.66
8 -0.73
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 donor
6 19 21 22 23 24 25 rings
6 2 10 11 12 13 14 rings
6 27 29 30 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
034200BF00000001

> <PUBCHEM_MMFF94_ENERGY>
114.0885

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18200030793146918281
10816530 145 17899127214219325610
11578080 2 18187079526067137413
12156800 1 16198764397274296274
12788726 201 17487354869451105697
13122387 1 16107570666759904000
14114211 68 18043833054312200310
14725015 67 17550653852408449554
150020 26 18117251788269201938
17627616 140 18337402577745824538
19319366 153 18337677541494111870
20764821 26 18052808436670622120
3298306 158 18341607157582025221
3380486 77 16323932032381564459
35225 105 18122077647687553646
463206 1 18198639756307850840
474144 1 18192732063320414444
56638632 33 18334287631060612507

> <PUBCHEM_SHAPE_MULTIPOLES>
677.86
8.53
6.14
2.36
2.23
2.33
-0.45
3.22
-0.09
-7.32
2.7
-0.73
-0.95
-3.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1437.648

> <PUBCHEM_SHAPE_VOLUME>
374.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$