2708
  -OEChem-04192417373D

 38 38  0     0  0  0  0  0  0999 V2000
    4.1196    3.7283   -0.9656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -3.5942   -0.6984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -0.8883   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.9388   -1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.0312   -0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0007    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.0909    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -0.0585    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.3765    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2250   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.1258   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.1196    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -1.1481    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    1.0899    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.1778    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -0.4787   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    2.2518   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -2.1624    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -0.0371   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    0.5338    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -1.1078    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    1.4196    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.3699    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.6423    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.9592   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.5500   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -0.8135   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    2.0412    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -2.0487   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.9666    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -2.0785    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4307   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.5199    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.5588   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    1.8497   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -2.5159    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515   -1.7471    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.6146   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2708

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.37
11 0.37
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.06
17 0.29
18 0.29
19 0.66
2 -0.29
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
38 0.5
4 -0.57
5 -0.84
6 0.1
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 19 anion
6 6 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000A9400000008

> <PUBCHEM_MMFF94_ENERGY>
47.9033

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17916595223984033363
10382601 240 8646762292552923586
11796584 16 15697997466392082341
12403259 415 17531541935562985987
12616971 3 18059305262064217299
13760787 5 18342750597807932555
14251764 38 18114176428081883549
14508225 48 18192158096907715364
14576447 43 17561078154905858875
15209294 21 14851873820427708137
15342816 4 16988563523843362144
15806764 133 16951715573529308429
15842332 3 17702408194076575800
17349148 13 17917154892355866114
17539 30 17543076684917955030
18186145 218 17531543021820479441
18222031 100 18197782103337765842
193927 3 14836132112705981541
200 152 18200596886778464651
20621476 91 13757198854171220255
20645477 56 17531824565843759921
20645477 70 18335715931040708274
212916 134 15430309282771907081
21304303 282 17480003634219296124
21475661 188 16806724173534219213
23402539 116 17916586406141926235
23557571 272 17023763332234443225
23559900 14 18335993012598041626
25147074 1 17916324769756143896
2838139 119 17896027896703299501
3004659 81 18060419084127495071
3009799 131 18189331286677730666
312425 83 18334845126621547309
341906 21 15647333073958288021
495365 180 17313098657537545034
57096353 35 17845948414759358857
59682541 52 18342160177723818589
633830 44 18335714810122419689
7364860 26 18267327416569284120
7471813 234 18200314312595938352
76465 3 17702941427003887906

> <PUBCHEM_SHAPE_MULTIPOLES>
378.03
11.23
3.25
1.71
10.44
0.42
0.11
-0.36
6.87
-8.38
1.36
2.31
0.15
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.049

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$