70147088
  -OEChem-04252402073D

 58 61  0     1  0  0  0  0  0999 V2000
   -5.7852    2.1978    1.9165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.3447   -2.2387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.0564    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    2.7239   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -1.8606    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169   -0.9172    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -2.6732    0.6715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -0.3091    0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -2.4059    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    0.3947   -0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.5271   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611   -0.0521   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -0.2499    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    0.5101   -0.8874 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6766   -0.1398   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8401   -0.3290    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    1.3089   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.5581    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    1.3951   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.8046    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.3600    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    0.8668   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -0.5045    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -1.0957    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    3.5872    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -3.1247    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.7135    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.4280   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    1.2276    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343   -0.3400   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9697    1.2595    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9277   -0.3082   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6453    0.4917   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    1.5674   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.5740   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -1.0510   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -1.2666    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    0.2284    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.5293   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3298   -0.6201   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    0.8663   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.6685    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849   -0.9470    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6733   -0.9378    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    2.3355   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    1.3867   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.8542   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -1.4518    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    1.5588   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    0.6775   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -4.1834    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    4.6110    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    3.3191    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    3.5405    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    1.2747    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442    1.8773    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4699   -0.9001   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7301    0.5166   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 27  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70147088

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.55
14 0.28
15 0.27
16 0.27
18 0.08
19 0.08
2 -0.18
20 -0.15
21 0.31
22 -0.15
24 0.43
25 0.28
26 0.47
27 0.69
28 0.12
29 0.18
3 -0.36
30 0.18
31 -0.15
32 -0.15
33 -0.15
4 -0.36
44 0.36
48 0.15
49 0.15
5 -0.57
50 0.37
51 0.15
55 0.37
56 0.15
57 0.15
58 0.15
6 -0.9
7 -0.62
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 8 donor
3 7 9 26 cation
6 18 19 20 21 22 23 rings
6 28 29 30 31 32 33 rings
6 6 11 12 13 15 16 rings
6 7 9 21 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
042E5C1000000001

> <PUBCHEM_MMFF94_ENERGY>
116.6562

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.983

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16370444458392389679
10050765 1 18121500429931922258
10165383 225 18113337513673134047
10391435 84 14333401272549492406
10483366 6 18410577283950332312
10670039 82 18201719531865130841
11135926 11 18334571335389269127
11136131 41 17971755471771095587
12082328 90 16988844956545698029
12664476 115 17894345567578908285
13811026 1 17346596391436984441
14068700 675 18202565076932966448
14150022 121 12396567529914466623
14294032 229 18337392621648492996
14849402 71 18408322185812922585
15131766 46 16083645771065853644
15183329 4 18407479968194994956
15274700 256 18343579626320038616
15301273 46 13695583339057455690
15444296 9 18260547797243606102
15461852 350 17418092143670298415
1577012 14 18272368625980225145
15840311 113 16660651794926045428
15849732 13 17203607094873247908
16087824 20 18335140856178520532
18681886 176 17704065214271714811
19611394 137 17313966241654095145
19841028 212 15338852910996358628
21033650 10 16702030730280912675
21792934 111 18410846682360306064
21792961 116 17385716959751137476
22311459 1 18408039602623593760
23559900 14 18267866271830411328
23576562 1 18192153921556107988
24893992 56 18408886274301708747
249057 3 18413107290154473703
3103668 31 18261951826258867492
3178227 256 18186527600324223137
335352 9 18408323306930839884
44880568 143 16773809073159581272
504579 68 18201145630024205861
57035037 87 16773506763981663664
5758199 1 18410292493480473611
59521660 218 17676482792241889098
59682541 35 8862938377090136092
6086070 43 18338236075852005211
6371380 46 18409447024799208434
9689198 14 15285358431472465492

> <PUBCHEM_SHAPE_MULTIPOLES>
640.35
27.85
2.62
1.46
0.17
0.46
-0.5
3.67
-4.14
-0.84
0.91
-0.02
0.06
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1359.62

> <PUBCHEM_SHAPE_VOLUME>
356.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$