4189
  -OEChem-04252422443D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.6934    0.0757   -2.6928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    3.8524    0.5550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    2.7721    1.1594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.9490    0.2919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -0.5234    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -3.2719    0.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -5.2241   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.9279   -0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5337   -2.0832    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.2743   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    0.4890   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.7806   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.8509    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.8755   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -3.5386    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.2995   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.8914   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    1.9616    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    2.4818    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -4.7561    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.8976    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.1856   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    2.2297    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.5178   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.5398   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.3444   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -1.8021    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.3889    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    1.3805   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.0965   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.4712    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.8736    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -4.3286   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    2.2986   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    2.4136    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -5.3188    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -0.6155   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    3.0265    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -0.0289   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4189

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.14
11 0.42
12 0.18
13 -0.15
14 -0.14
15 -0.3
16 0.04
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.08
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 0.18
3 -0.18
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
5 -0.56
6 0.05
7 -0.57
8 0.42
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
3 6 7 16 cation
5 6 7 15 16 20 rings
6 10 12 13 17 18 19 rings
6 14 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000105D00000001

> <PUBCHEM_MMFF94_ENERGY>
57.3483

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18339092575090259667
10940486 97 18116724100372458020
1100329 8 18266180526672742250
11036077 51 18410854408061829506
11056379 131 18049456026123727988
11552529 35 18048029968042843988
12160290 23 17897161548972876187
12173636 292 18410298033882673365
12553582 1 17182239435055079382
12633257 1 17767431306188849418
12788726 201 18122609806804931514
13004483 165 17760375786991288819
13140716 1 18335708174234877882
133893 2 17753585985278650511
13681431 1 17613709324006536315
13690498 29 17834135395807716542
14955137 171 17403180297030121439
15230672 131 18334586720726982238
15664445 248 17480306664862055279
15927050 60 18412267207442169958
17913733 40 18194704604466237089
17980427 23 16832902059855133537
17980427 26 18196645198991014509
18785283 64 17899709968102541051
19784866 34 18339081488609147529
20600515 1 17621346927326979539
21033648 29 18412826893278722312
21041028 32 17185034964937936213
21120745 212 17398139495018685932
23559900 14 17690272038353858688
255183 313 18125463018658152851
266924 1 18127953245148959749
283562 15 18339358677931046903
3380486 145 17048506939332167110
5265222 85 18044404698023065334
5385378 56 18122074104509086849
59755656 520 18409444812532439285
77188 2 17113258837038955387
81228 2 17829618609860957803
9981440 41 18409169887681665705

> <PUBCHEM_SHAPE_MULTIPOLES>
506.14
9.06
6.44
1.51
9.07
11.37
0.7
-13.1
0.54
-1.94
-2.3
-1.07
-0.17
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.903

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$