57335262
  -OEChem-05042404253D

 74 77  0     1  0  0  0  0  0999 V2000
    4.5605    6.0576    0.0562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    3.4469   -0.3030 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4550   -2.4716    0.1193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.6490   -0.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9262   -2.1861   -1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    1.8077   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    3.7030    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    3.9049   -1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -3.9643   -0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -0.9178    0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.7598   -0.4187 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6833   -2.1469   -0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -1.7662   -0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.4119    1.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4455   -0.0910    1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8387   -0.7104    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    1.0357    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -0.0698    0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5603    0.9901    3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384   -1.9029   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -2.0164   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -2.6633   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517    0.7331   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798   -0.9211    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    1.3212   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -2.7604   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -4.0598   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    4.1830   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -4.1538   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -4.8017   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    4.5629   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    4.3830    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -2.7538   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    5.1426   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    4.9627    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    5.3425   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -1.9463   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.8368    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -3.2332    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892   -1.0143    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -3.4106    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271   -2.3012    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.2161    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -0.8192    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.6502    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -0.4849    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.6265    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    1.7015    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    0.6331    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.8849    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    1.2856    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.2520    3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093    1.1832   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.1550   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705   -1.5249   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656   -0.2765    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -1.5958    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    1.8727   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.2645   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    1.4876   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -4.5793   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -4.8133   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -5.8873   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.1368   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    2.3075   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    4.4128   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    4.0913    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    5.4327   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    5.1115    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.7992   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.1714    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -4.1411   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.1508    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -4.4120    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  1  0  0  0  0
  6 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 12 64  1  0  0  0  0
 13 33  1  0  0  0  0
 13 37  1  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 61  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 34  1  0  0  0  0
 31 66  1  0  0  0  0
 32 35  2  0  0  0  0
 32 67  1  0  0  0  0
 34 36  2  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 71  1  0  0  0  0
 39 41  2  0  0  0  0
 39 72  1  0  0  0  0
 40 42  2  0  0  0  0
 40 73  1  0  0  0  0
 41 42  1  0  0  0  0
 41 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57335262

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.18
10 -0.66
11 -0.85
12 -0.55
13 -0.55
15 0.28
16 0.3
17 0.36
18 0.3
2 1.45
20 0.54
21 0.08
22 0.09
23 0.28
25 0.36
26 0.12
27 -0.15
28 -0.01
29 -0.15
3 -0.19
30 -0.15
31 -0.15
32 -0.15
33 0.69
34 -0.15
35 -0.15
36 0.18
37 0.12
38 -0.15
39 -0.15
4 -0.36
40 -0.15
41 -0.15
42 0.19
5 -0.57
6 -0.68
61 0.15
62 0.15
63 0.15
64 0.37
65 0.4
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.65
70 0.37
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 12 donor
1 13 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 21 22 26 27 29 30 rings
6 28 31 32 34 35 36 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
036ADDDE00000001

> <PUBCHEM_MMFF94_ENERGY>
131.0339

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
12522641 126 18196083577026850047
12608794 3 18268451095730355865
12788726 201 18116708508960593899
14068700 675 18131066035286407099
14394314 77 18267307530301277395
14415361 192 17531789282866972168
14937079 2 18411140251484458091
15320467 1 18410854335553741996
15400415 2 17113817394454662440
15439362 3 18337667650580386189
16993438 75 17974854965158766568
17627616 140 18122352547101274896
17899979 19 18408609145056460824
19611394 137 18115323266539922051
21796203 349 17976019489252718090
23516275 137 18045238269117945848
23559900 14 18200866400239334891
24771750 20 18195532712578318743
25019877 29 17346322561613422111
3380486 145 17905911188103688489
4017518 198 17761495094988910972
550186 72 18050569543064855930
9961470 85 18197773508601428088

> <PUBCHEM_SHAPE_MULTIPOLES>
807.65
14.74
9.93
1.41
11.99
9.46
0.63
-11.92
-0.12
14.35
-1.43
-1.39
1.27
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1701.708

> <PUBCHEM_SHAPE_VOLUME>
457.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$