4518078
  -OEChem-04162402583D

 44 46  0     0  0  0  0  0  0999 V2000
    3.2492   -0.8393    2.7648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.0241   -1.3564 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -2.2391   -0.0205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    0.8250   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -0.4041   -2.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -2.5108   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -2.8128    0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    3.7383   -1.8715 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6349    1.9345   -3.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.7914    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    1.8561    0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.5531    0.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    2.4903   -1.9798 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5313    2.1768    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    3.2745    2.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    1.5978    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    2.7050    1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.4329   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -2.5591    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.4087   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -2.5711   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.4832    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -3.7155    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.7214    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.2931   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.0966    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.6827   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    1.4860    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    2.2790    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.4206    2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    2.5494    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    3.5286    3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    4.1827    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    3.5028    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    2.0918    2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    0.6639    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.4986   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -3.1415    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.5940   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -4.6178    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -4.6215    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -0.1714   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    1.9668    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    3.3581    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
4518078

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
246
127
53
76
43
55
84
216
173
197
234
64
106
163
215
199
135
194
114
228
30
217
37
155
97
14
175
113
3
41
247
129
176
56
242
188
214
157
184
149
85
232
167
66
130
21
13
210
93
178
92
74
38
224
105
238
1
108
46
205
131
169
128
32
89
225
154
107
244
240
189
180
213
5
26
243
222
200
67
88
112
78
179
192
218
147
19
165
153
123
94
54
110
133
174
12
20
226
229
196
204
109
152
15
186
117
142
158
115
98
139
148
49
52
203
166
63
195
177
73
111
146
82
24
219
212
208
209
86
181
96
18
77
31
51
70
239
102
42
11
164
237
144
61
33
126
221
124
233
120
23
198
29
211
245
182
87
81
231
48
125
104
22
83
220
27
40
122
160
150
185
103
201
119
72
34
35
202
59
151
134
80
170
190
162
69
7
132
191
141
45
71
6
206
156
171
159
62
223
230
90
79
116
121
57
183
143
4
236
118
68
39
99
193
58
25
241
65
75
227
60
47
100
161
187
44
50
168
9
140
91
28
36
145
95
207
137
235
10
101
172
17
138
16
136
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.79
11 -0.7
12 -0.76
13 0.91
14 0.06
16 0.63
17 0.25
18 -0.01
19 0.2
2 1.45
20 -0.15
21 -0.15
22 -0.01
23 -0.15
24 -0.15
25 -0.15
26 0.18
27 0.13
28 -0.15
29 -0.15
3 1.45
36 0.42
37 0.15
38 0.42
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.65
6 -0.65
7 -0.65
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 11 acceptor
1 12 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 anion
1 9 acceptor
5 11 14 15 16 17 rings
6 18 19 20 21 23 24 rings
6 22 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0044F0BE00000002

> <PUBCHEM_MMFF94_ENERGY>
55.6728

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.096

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 16010187243888777868
12156800 1 15378623504376239689
12539773 59 18129357372731347303
12788726 201 18126019397184581553
13402501 40 16757190281349550193
13965767 371 17475219215774735251
14932702 115 15377427506640988765
15420108 30 16619259258080293785
17974551 9 17487603140114122338
20600515 1 17974250375165114018
20715895 44 17970878212153537255
20764821 26 17694484245824740801
22749437 52 18338219548865387175
23419403 2 16686748557192749978
23558518 356 18272647905363900131
23559900 14 18263073469852645358
35225 105 17909592554717363321
3797600 57 17467633032557120318
469060 322 15797944382768376201
539174 4 18052815841252457201

> <PUBCHEM_SHAPE_MULTIPOLES>
551.24
6.65
5.22
2.57
0.8
0.86
-0.57
-0.8
0.74
1.51
1.2
-0.57
-2.28
-2.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1149.831

> <PUBCHEM_SHAPE_VOLUME>
313.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$