73214703
  -OEChem-10101915563D

 50 53  0     1  0  0  0  0  0999 V2000
   -2.3271    1.9068    3.3353 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.4525    0.0196 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1265   -0.9993   -0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    0.4187    1.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    1.4948   -0.8469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    1.7630    1.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.4216    0.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0367   -2.9446    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2950   -0.9995   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -3.4038    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.9147    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -3.3683    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.9906   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.0849    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -1.5599   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.4673   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.3155   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    1.2276   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    1.4391   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.8459    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    0.0340   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    1.2993    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    0.7738   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.7896   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    2.1963    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    3.1682   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -0.9408    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -3.4814   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.0931   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -1.3675   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -4.4987    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -3.0304    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -3.2337    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -3.3969   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -2.8583    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -4.4473    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -3.1415    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.1866   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -1.5491   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -2.2629   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -0.7801   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -2.1540   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.1614   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.0992    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -0.6112   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    2.1259   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477    0.8513   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    3.5462   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    2.4912    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    4.2196    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 46  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73214703

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
11 0.27
13 0.41
14 0.41
15 0.37
16 -0.14
18 0.11
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 0.8
23 -0.3
24 -0.15
25 -0.15
26 -0.15
3 -0.84
4 -0.62
43 0.15
44 0.15
45 0.15
46 0.27
47 0.15
48 0.15
49 0.15
5 0.03
50 0.15
6 -0.57
7 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 cation
1 5 cation
1 5 donor
3 3 4 14 cation
3 4 6 22 cation
5 5 17 18 21 23 rings
6 16 19 20 24 25 26 rings
6 2 7 8 9 10 11 rings
6 4 6 14 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
045D2AEF00000004

> <PUBCHEM_MMFF94_ENERGY>
70.6477

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.905

> <PUBCHEM_SHAPE_FINGERPRINT>
10615611 76 17915191121875998617
11049842 53 16341179693440537615
11725454 13 16950550057192345863
12403259 327 15357696396622726988
12633257 1 14634587176878340836
12788726 201 17346314861226988065
13590594 115 17834681492088337378
13965767 371 17749937947695082134
14468879 13 17748826315221547781
14787075 74 18268993257878962231
14848178 96 18410576210514508660
15274700 34 17024888193513678379
15419009 47 16052133475698488036
1813 80 17548415904128973310
20511986 3 17987782051746569157
20715895 44 18334563638570400468
21033648 29 17530966839178483053
21033650 10 16271383923738184258
21095088 737 17988364878829391016
21315763 76 18411407411034815900
21860390 5 18198066885249176838
22122407 14 18049733919077322809
22182937 141 18265343974306341898
22749437 52 18338802346390236508
22907989 373 17703795842413020175
23559900 14 14925368295479633419
283562 15 18046907366154745090
44880168 125 12974699553093529072
469060 322 17972332960383589491
474 4 18409726253460680094
48014 12 17326056655918418140
495365 180 17314507033154116267
5895379 119 17059219120797802064
6034566 193 17970923377660454212
6328613 192 18264495152248090636
633830 44 18199484168189517663
6523845 18 18047227191136170934
9981440 41 18266732666235548106

> <PUBCHEM_SHAPE_MULTIPOLES>
512.03
10.95
4.08
2.12
3.04
2.31
-1.05
-10.51
2.69
3.21
-1.46
-2.81
-1.05
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.508

> <PUBCHEM_SHAPE_VOLUME>
284.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$