70779147
  -OEChem-04262405043D

 47 48  0     1  0  0  0  0  0999 V2000
    6.6545   -0.8056   -0.0587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -2.5055   -1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    1.0559    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -0.2619    0.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.7485    0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556   -1.6903   -0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.7627    0.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0737    0.1154    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    1.7486   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -1.5212   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    2.8965    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -1.6061   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    0.0005    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    3.8938   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -0.7621    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -1.1005   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    5.0619   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -1.1175   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.4197    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -0.6437    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -1.1310   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.4331    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -0.7887    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    1.3226    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.8812    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.5303    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.2407   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    2.1560   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -1.7629   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -2.2978    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    2.5319    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    3.4085    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    3.3920   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    4.2780   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -2.0036    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -1.3130   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    4.7170   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    5.7629   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    5.6051    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.3391   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.1738    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930   -0.4159    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.2645   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.3988   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -0.1723    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6261   -2.5327    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7213   -1.3981   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70779147

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
123
32
64
162
145
126
109
71
43
155
163
174
6
120
45
159
149
31
17
108
52
83
96
160
36
92
19
167
138
169
49
107
117
153
101
130
148
135
21
115
121
168
114
3
65
113
166
127
20
72
59
51
118
18
63
100
133
68
139
98
33
88
112
172
13
94
80
170
122
161
91
11
124
26
61
27
89
9
171
90
119
29
131
2
56
106
175
105
147
152
75
140
42
165
97
85
77
132
137
156
176
5
111
142
48
50
70
164
54
151
4
24
141
57
58
103
37
74
44
134
8
22
76
99
28
30
78
158
157
84
95
23
62
55
81
128
34
15
7
46
73
41
47
102
154
53
60
66
173
150
143
67
93
110
16
87
86
116
146
69
82
38
104
12
25
39
35
79
125
10
144
14
136
129

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.36
12 0.57
13 0.57
15 0.12
16 0.06
18 -0.15
19 -0.15
2 -0.57
20 0.27
21 -0.15
22 -0.15
23 0.18
3 -0.57
4 -0.66
40 0.15
41 0.15
44 0.15
45 0.15
46 0.36
47 0.36
5 -0.48
6 -0.99
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 6 cation
1 6 donor
6 15 18 19 21 22 23 rings
6 4 5 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0438010B00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7675

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18264207998453884076
11595378 159 18115571666346947448
12166972 35 18343302604337748841
12236239 1 17894349947939095642
12403259 226 18127129676316460810
12788726 201 18041275448806294856
13540713 4 17606687096191972043
13862211 1 18412543206477840499
14347332 77 18192149287941009770
14955137 171 18271246118380212531
15439362 3 18118684567832479581
15961568 22 18336827589664535732
167882 2 18119814861406203629
1813 80 18411420609331906345
18222031 100 18410571795103388675
18785283 64 18191310588154336405
200 152 16225766302824742218
20238998 120 18412823569032024553
21033648 29 17774708797728186363
21267235 1 18272655666612598323
21285901 2 18130233653455213814
21709351 56 18410845587069259863
23352939 185 18341901805007356456
23366157 5 17826792834844133085
23402539 116 18411134697437681662
23557571 272 18340770338949024136
23559900 14 18268704086510267955
25019877 29 17346880061389975438
4340502 62 13902191495127457382
469060 322 18338527321847964472
6913067 236 18200013054794205102
7164475 11 18044372721654026642
7495541 125 18041284374086140507

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
12.11
3.9
1.12
3.94
8.46
-0.09
-9.15
0.11
-0.17
1.66
-0.71
-0.08
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.041

> <PUBCHEM_SHAPE_VOLUME>
261.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$