60162342
  -OEChem-04232412553D

 75 77  0     1  0  0  0  0  0999 V2000
    4.3449   -1.8705    2.0299 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -2.0084   -0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.0954    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -0.8230   -2.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    0.9694   -0.2456 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0243    2.3044   -2.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.0109   -0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.4076    0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650   -2.5637   -0.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.4980   -0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0249    1.9752   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.5104    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.0138   -0.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3360    1.7972   -1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    1.4609   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    0.0193   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    1.3441   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    2.1872    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    3.3425   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -0.7854   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -0.0115    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -0.5491    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -0.4044    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5465    0.4621    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -1.4183    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -0.2041   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476    0.9717    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   -1.2775   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -1.9425    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -0.7283   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9208    1.7829    2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    1.8259    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988   -1.5975    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621   -3.4167   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -3.1870    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    2.4076    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.3820    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.4836   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.9173    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.5438   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.9122   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.6704   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.9695    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.4877   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -0.7134   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    1.7934   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.4311   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.2490    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    2.8949    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    2.5897    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    4.0377   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    3.2758   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    3.8342   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    2.4925   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    1.3327   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619   -1.0292    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879    1.3110   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506   -0.1287    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    0.4665   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    0.1086    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -2.6210    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -0.4609   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502    2.6751    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8090    1.1815    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9854    2.1051    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    2.6129    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480    2.3134    3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    1.2187    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414   -2.0058    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4210   -3.6902   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -2.9173   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -4.3192   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510   -3.9606    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387   -3.6361    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -2.4522    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 54  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 55  1  0  0  0  0
  9 28  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 61  1  0  0  0  0
 30 33  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60162342

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
133
129
161
27
104
127
45
139
47
130
52
87
22
137
113
109
149
62
108
116
115
166
175
155
78
85
165
69
38
114
167
160
86
156
157
19
33
25
141
71
35
82
83
94
79
159
125
21
48
124
147
128
57
58
134
173
150
112
143
7
93
76
154
63
144
42
70
68
169
49
97
121
163
151
145
37
123
34
118
61
92
172
158
5
59
168
106
170
148
90
100
98
119
30
14
77
64
26
88
1
72
96
31
29
16
105
142
84
51
126
43
122
32
75
8
107
10
162
54
138
9
17
120
67
11
60
164
50
174
13
80
39
2
153
55
171
56
74
65
66
146
18
36
99
135
41
23
140
12
132
102
81
110
20
28
6
40
15
111
89
73
103
46
4
91
24
101
44
117
152
95
131
136
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.27
11 0.27
13 0.06
14 0.27
15 0.3
16 0.33
17 0.27
2 -0.57
20 0.57
21 0.57
22 0.12
23 0.36
25 0.18
26 -0.15
28 0.57
29 -0.15
3 -0.57
30 -0.15
33 -0.15
34 0.3
35 0.3
4 -0.57
5 -0.81
54 0.36
55 0.37
59 0.15
6 -0.9
61 0.15
62 0.15
69 0.15
7 -0.48
8 -0.73
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
1 8 donor
3 11 18 19 hydrophobe
3 27 31 32 hydrophobe
6 22 25 26 29 30 33 rings
6 5 7 11 15 16 20 rings
6 6 10 12 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0396012600000003

> <PUBCHEM_MMFF94_ENERGY>
111.8541

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.895

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15052011260373687492
10319926 262 17489590073800548961
11331351 85 18114186324430365061
13560911 23 17847059978693199673
13673619 4 18040719139110228844
13782708 43 18260259750813768916
14068700 675 18411980273630344432
15183329 4 17967809453208450387
15301273 46 17060343981581106244
1577012 14 18342183301084337265
17134984 74 15719396101852454784
20028762 73 18343016709945939342
21033648 29 14476696195545800961
21130935 74 18341049717622927074
21585481 151 18131075905311592734
21792938 703 17605279677974000915
21792961 116 16153425030934745489
22149856 69 18130510726601882154
2260408 40 17489872596828336764
23081809 10 18339085998778359173
23522609 53 18193305015815955469
23559900 14 17458630063982640676
23569943 247 18113891620468676835
23576562 1 8429154652439628954
25222932 49 18260257522406652870
25269216 80 12468647127449042537
312425 54 18413390960297433281
3178227 256 18187092728247738466
3504750 166 18342453768961370519
439807 62 17530969042902842080
444769 64 18113900442847849521
504579 68 7925624480388669057
5104073 3 18201442519084945849
5718773 13 18261384559978552182
6086070 43 18264189379649771925
6608658 132 12685357509912736343
9555976 147 17775018886019765369
9962374 69 18187643647829172504

> <PUBCHEM_SHAPE_MULTIPOLES>
679.64
25.16
3.31
2.12
1.59
0.86
0.45
14.46
10.12
2.64
-0.42
2.67
-0.29
-5.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1395.16

> <PUBCHEM_SHAPE_VOLUME>
391.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$