5933967
  -OEChem-04192417123D

 38 39  0     0  0  0  0  0  0999 V2000
   -9.3392    1.9982   -0.1668 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -0.8910   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.6059    0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    0.3635    1.0779 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9504    2.2419    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.0885    0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    1.0651    0.4202 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4729   -1.4467   -0.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.5774   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -1.1642   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    0.7254   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -1.3417    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -0.3695    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    0.5102    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    1.2711   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -0.7961    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6863    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.5720    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212   -1.0626   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118    1.0122    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7200   -0.3539   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    1.7210    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.2023    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7148    1.0379   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -2.2484   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -0.7339   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    1.3271   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.3595    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    2.2920   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -1.4181    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.3209    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -2.2910   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083   -2.0996    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364   -2.1464   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    1.6114    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6496   -0.9013   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    2.8055    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -0.6422    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5933967

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.42
11 -0.15
12 -0.15
13 0.12
14 0.13
15 -0.15
16 -0.15
17 0.12
18 0.57
19 -0.15
2 -0.22
20 -0.15
21 -0.15
22 -0.15
23 0.33
24 0.11
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.06
4 -0.52
5 -0.52
6 -0.55
7 0.91
8 -0.51
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 8 acceptor
6 13 19 20 21 22 24 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005A8B8F00000002

> <PUBCHEM_MMFF94_ENERGY>
62.3283

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 143 18343863329071044041
10835480 77 18343304747610974551
11315181 36 17917996067124032499
11409948 35 18059299757103632390
125118 31 18260834790815408909
12592606 108 9367340432192627225
13533116 47 17023180466555074810
13668630 136 11743834751445381227
13673619 4 8862943861927526574
13685833 64 8574711295294637822
13740195 50 18187375325276556521
14118638 360 15841560626120757658
14123256 10 17275387607517086650
14251757 52 18408039606770855336
14251764 18 18187083970640727046
14251764 46 18407477756824881579
14347424 109 18261387829028932914
14556957 393 15913061940400070521
14729087 3 18408603656562938687
15183329 4 17846502521733580273
15419008 145 17821999875239701212
15840311 113 18408605895027306036
16989713 51 17417238988059007999
17134984 74 11167950147962910156
1818759 1 11025795379769548392
18643901 69 10807940370619058547
20157964 124 18342462513198884598
20281389 69 17967533446099400527
20554085 129 18130777967693822130
20812841 46 17895191061554931346
21095086 128 9367344834212384685
21102433 48 11747237766727656361
21130990 3 10953727886365344552
21150785 3 14692573225784047882
21267235 1 9367343734859168383
23081809 10 15913059663846388883
23522609 53 9798850483115789779
246663 6 8070028874123852914
306946 40 16988551443329363632
3178227 256 13839984430848798286
33532 11 9151177545324914132
4073 2 18114468945556603890
465052 167 11169912793097529346
5385378 56 17023180487876969578
5470011 282 12175621789688869200
636775 72 18409449155699845809
636775 8 13470396804529030957
99344 41 18408040710646567447
9995097 26 12031782591315028559

> <PUBCHEM_SHAPE_MULTIPOLES>
461.43
32.57
1.95
0.83
4.06
0.51
0.07
19.14
-2.25
0.39
0.01
-0.82
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.137

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$