271383
  -OEChem-05241308103D

 53 55  0     0  0  0  0  0  0999 V2000
   -1.4876   -2.3677    1.9660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    0.9523   -0.3079 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.0243    1.2114 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284    0.4261    1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.3945   -0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.2777   -0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    2.2996   -0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6397   -1.1905   -0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0417    0.9745    0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.6439    0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822   -1.7619   -1.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2832    2.5531    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7679   -0.6045   -0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    0.3978    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    0.7736   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.8159    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    0.4012   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3548   -0.8250   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445    1.2735   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.1418    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -0.3782    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.1169    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    1.1385    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -1.3790    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.8766    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.3542   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4165   -0.2561   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    0.2168   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539   -0.0782   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    0.4700   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -1.7265   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   -1.4505   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809   -2.2746   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.6821    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172    0.8681    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    1.8387   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401    0.2880   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.3412   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.9039   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    2.1268    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.3589    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.6992   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.5769    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    1.5371   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.7850   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987   -2.6456   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9707    3.1417    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985    3.0310   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -2.4027   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -1.9010   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -3.3422   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0964   -1.5178   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3905    0.0633    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 28  2  0  0  0  0
  8 18  2  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  2  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 10 43  1  0  0  0  0
 11 18  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 19  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 27  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 44  1  0  0  0  0
 31 33  2  0  0  0  0
 31 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
271383

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
10 -0.55
11 -0.9
12 -0.9
13 -0.9
15 0.14
16 0.28
17 -0.14
18 0.41
19 0.41
2 1.51
20 0.08
21 0.12
22 0.18
23 -0.15
24 -0.15
25 -0.15
26 0.09
27 0.72
28 0.54
29 -0.01
3 -0.2
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.4
46 0.4
47 0.4
48 0.4
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.4
53 0.4
6 -0.65
7 -0.65
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 11 donor
1 12 cation
1 12 donor
1 13 donor
1 4 acceptor
1 5 acceptor
4 8 9 13 27 cation
6 20 21 22 23 24 25 rings
6 26 29 30 31 32 33 rings
6 8 9 17 18 19 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
20

> <PUBCHEM_CONFORMER_ID>
0004241700000002

> <PUBCHEM_MMFF94_ENERGY>
112.4764

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12973605534828208595
10299344 5 18342737408543530415
10674148 151 17917992785516129083
11061554 47 18040994042898019588
11135609 127 18188777262415677452
11443803 9 17312819385657518034
11456790 92 11746939802537000558
11672396 167 18057891247979772574
12013929 2 8935005871091016773
12082328 90 18272650109135829629
12089408 11 18059576849630586481
12539745 222 14979963549810135843
12559415 135 17489588935370653907
13673619 4 15195279816254479187
14150022 121 7781528018386944199
14150023 24 14923941245550663128
14251764 46 18410293613997179308
14344974 52 18114183077186161665
15131766 46 11893346402879212526
15289351 153 12035723224094302943
15461852 350 17704078373846164776
15510794 2 18260552233506907267
15773216 30 17896596189960430731
16120349 18 18410857681782048164
1754911 235 18408603651782739917
1818759 1 16343986905244244078
19841028 212 17845939511783447310
20105231 36 9943534007961931824
20580484 106 11746932110108206700
21150785 3 18411698781262254706
21267235 1 11600007640075045218
21591340 7 12396303668487041201
21792934 111 11455885854180849811
22149856 69 8430308027468515422
232437 2 18201720647664642391
23576562 1 17605001479988375143
246663 6 14405186170808633420
249057 3 17458349658025063988
335352 9 18186243931109704404
395649 100 18187366567221704251
4874694 18 18259705606329736530
5028188 123 18412541021304182109
5219985 9 13686293569820451147
5381727 24 13118004409884248889
54039377 194 18059855095878495887
5470011 282 18202563947725072550
6201320 215 11963656821463982055
67123 10 18342176665338441277

> <PUBCHEM_SHAPE_MULTIPOLES>
624.21
39.91
2
1.2
9.61
0.3
0.18
-6.68
-12.82
-0.85
0.16
0.52
0.53
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1321.601

> <PUBCHEM_SHAPE_VOLUME>
353.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$