119175
  -OEChem-03262313223D

 63 67  0     1  0  0  0  0  0999 V2000
    0.5085    1.8264   -2.1394 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -2.6892    0.3536 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -0.8183   -0.4612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.9556    0.6003 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.2768   -1.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691   -0.9290   -1.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -1.0835    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -0.1561    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    1.3259    0.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5787   -2.2197    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -3.2483    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.3238   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    1.3022    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -3.5904    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -0.8517    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    0.6805   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -2.3921    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    0.9916   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -1.5848   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -0.1921   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476    2.4453    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    2.0874    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -2.0683    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -1.6374   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.9613    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.5303   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -0.0039   -2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717   -0.2019   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -2.9165   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    2.3696   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    2.5394    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    3.1085   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    3.2785    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    3.5630    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    0.8323    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -4.1734    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -2.8986    2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -4.3576    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -4.0491   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -0.3655    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220    1.6322   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    1.4688    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    1.7511   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    2.0484    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    2.9973   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    3.1649    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -2.6591    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -1.8939   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.7066    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.0598   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -1.0209   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    0.5768   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136   -0.0802   -3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698    0.2338    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8749   -0.2919   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -1.2165   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -3.6974   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.9282   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -3.1871   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.3260    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    3.3373   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    3.6317    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    4.1367    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 29  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119175

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 -0.14
11 0.18
12 0.01
13 0.45
14 0.14
15 -0.15
17 -0.14
18 0.14
19 0.01
2 -0.08
20 -0.14
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
29 0.18
3 0.38
30 0.18
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.7
40 0.15
47 0.15
48 0.15
49 0.15
5 -0.34
50 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.04
8 -0.09
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
3 16 27 28 hydrophobe
3 3 5 12 cation
3 3 6 19 cation
5 2 7 8 10 15 rings
5 3 5 6 12 19 rings
6 17 20 23 24 25 26 rings
6 22 30 31 32 33 34 rings
7 3 4 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0001D18700000001

> <PUBCHEM_MMFF94_ENERGY>
92.0872

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17901704538061486177
10190206 1 18262820475167519206
11112241 14 17557689550089813592
11513181 2 17986389984685316527
11578080 2 13046527404950904076
12107698 1 18129657492050391246
12788726 201 18341049601479481595
13402501 40 18335696182954640969
13617811 41 17822006498126569749
13782708 43 14044590402536650949
140371 6 18265912421928912408
14681490 219 18343012286318995357
14931854 50 18336823087947128335
15210252 30 17967253126194761556
15324884 4 17982462795702681762
15351339 4 18264764376890785931
17093844 170 18335979848375384560
17357779 13 18339936990808062050
17909252 39 17917429783574641986
18608769 82 18115866468660457507
20600515 1 17679578106931972400
23559900 14 18341337790313216320
46194498 28 18047479107916062659
469060 322 17241347814168959985
513532 50 17915717925247571611
7226269 152 18263073470157957552

> <PUBCHEM_SHAPE_MULTIPOLES>
685.5
12.08
4.58
2
5.6
0.31
0.65
-0.43
6.93
-0.45
-1.69
0.37
-0.17
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1475.749

> <PUBCHEM_SHAPE_VOLUME>
380.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$