42583863
  -OEChem-04252400413D

 46 49  0     0  0  0  0  0  0999 V2000
    5.5481   -3.1133    0.9096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -4.3439   -0.8315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -2.8543   -2.1335 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -3.2135   -0.1620 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    1.8518   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    1.0133    0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -3.6965   -1.0727 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6165    1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    1.7534   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    2.9279   -0.6506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.2292   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    3.7978   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    1.8411    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    0.6043    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    3.8112   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    3.1814    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    1.6157    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.2518    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    3.7968    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    2.7800    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    5.1933   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.6484   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.7242   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    0.7012    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -2.0494   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -0.0975    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -1.8043    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.4550    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -2.3986    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -1.4227    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.7076    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -3.0934   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -3.1111    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    4.8578   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    4.8462    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    2.8990    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    5.3704   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    5.3528   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    5.9001   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -0.7626   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -0.4834   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469    1.6664    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    0.6393    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -3.4253    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412   -0.3624    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3482   -1.6948    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 32  1  0  0  0  0
 26 30  2  0  0  0  0
 26 43  1  0  0  0  0
 27 31  2  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
42583863

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.51
11 0.03
12 0.37
13 0.62
14 0.12
15 -0.11
16 0.09
17 0.09
18 0.05
19 -0.15
2 -0.34
20 -0.15
21 0.06
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 -0.18
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.18
32 1.16
33 0.98
34 0.15
35 0.15
36 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.28
6 -0.57
7 -0.9
8 -0.9
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 33 anion
5 5 16 17 19 20 rings
5 9 10 11 12 13 rings
6 14 22 24 27 28 31 rings
6 18 23 25 26 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0289C73700000001

> <PUBCHEM_MMFF94_ENERGY>
96.7389

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 45 18119524341687309976
11014199 57 18340202019833406310
11135926 11 18048312546441697229
11513181 2 17844523310404179031
12107183 9 18338809918581629897
12978246 48 18412263926186921443
13122387 1 18195245512178060955
14117953 113 18267867186305069661
144659 178 18122337141280541632
14725015 67 17256245943554337099
15250474 111 18268148841269356285
15320467 1 18410294734968495027
15721738 15 17547819290601259415
16110190 28 18339645516841635160
16628084 112 18338513166822400319
17492 89 18335987544782926761
17627616 140 18120095249544535789
19319366 153 17761499492359851589
20764821 26 18193841427070554278
21796203 349 17974891395008081280
229767 44 18269276759900343281
23559900 14 18409439293885254841
3246872 21 18338795740282200778
325973 47 18048882097632985522
338550 245 18408609158057296718
354706 109 17908113522246366600
3882209 13 17980158119702914647
44880168 125 17417820517133323942
463206 1 18194123147134681347
474144 1 18188506777188749180
50080093 196 18334291002536132738
5047190 48 18196934375265949462

> <PUBCHEM_SHAPE_MULTIPOLES>
625.73
11.25
7.47
1.04
2.2
2.66
-0.23
-7.89
3.55
0.31
-2.26
-0.12
-0.33
-2.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1382.047

> <PUBCHEM_SHAPE_VOLUME>
338.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$