70414
  -OEChem-05102422593D

 42 43  0     0  0  0  0  0  0999 V2000
    2.6987    1.3384   -1.7845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -0.0663    1.2586 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    0.9410   -1.7727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.7648    2.1976 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    3.0080   -0.5924 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    1.0730   -0.2893 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    2.4312    1.0474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.7978    0.5832 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -0.2930   -0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.2751    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -2.7568    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133   -1.5313   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -2.5555    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466   -1.9099    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -2.0693   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672   -0.0280   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -1.0773   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.4409    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -1.7059    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    0.3056   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    0.5842   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    0.4653    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -3.8152    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -2.4804    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -1.7358   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -2.0535   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.9634   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -3.1140    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747   -2.0112    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -2.2859    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.6503   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -3.1576   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    0.3260   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    0.4973   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -0.6937    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -1.0142   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    0.1450    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -0.0397    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -2.1168    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -2.1996    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.1069    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    1.3938   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70414

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
45
129
118
4
151
135
56
83
92
184
162
30
85
98
136
164
174
17
70
74
16
33
27
60
79
19
127
21
113
165
8
50
59
26
109
24
150
42
90
23
48
153
61
154
117
28
124
81
104
89
80
156
149
72
100
169
152
41
34
91
43
82
22
69
112
159
13
168
55
158
105
120
94
68
185
145
84
52
51
167
7
179
54
171
97
78
87
25
175
39
65
67
111
86
66
110
122
143
134
181
102
182
88
9
126
20
177
173
76
75
160
93
44
125
141
62
155
176
64
63
95
172
163
183
57
35
5
186
18
132
161
157
180
36
107
12
147
46
37
170
115
146
29
166
123
32
116
40
58
140
53
137
108
131
47
71
128
96
139
121
1
106
138
49
119
133
101
103
73
114
148
10
15
130
99
11
38
2
178
77
14
3
144
142
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 -0.66
17 0.3
18 0.3
19 0.3
2 -0.14
20 0.3
21 0.58
22 0.58
3 -0.38
4 -0.38
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
3 1 5 7 hydrophobe
3 2 6 8 hydrophobe
6 10 12 15 16 19 20 rings
6 9 11 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001130E00000006

> <PUBCHEM_MMFF94_ENERGY>
1.619

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18333733516134194956
11069576 57 18261680294547242758
11186622 123 17912920879341161359
11545043 162 15625957403804144348
12596602 18 17346602997402881264
12616971 3 18335711507255665067
14251751 18 18337099116436159685
14251757 17 16443067205348533965
14347332 77 18271803545522805257
14508693 111 17917999385941684632
15183329 4 16298378033448137445
15250474 111 18413110554334860953
15537594 2 18339380602979152152
17857418 61 18341891896385578113
18222031 100 17989208148550346716
20775530 9 17971196928775548130
21315763 178 18410586071543356880
21315764 371 17203612583725654242
21703447 108 17774150361654096065
23559900 14 18187649170930762085
339767 52 18202275909969761543
4394409 98 18129647614073990583
463206 1 18409450305780020538
59682541 52 18263904671163392623
960060 61 18259983803175235373

> <PUBCHEM_SHAPE_MULTIPOLES>
473.58
15.85
3.44
2.03
5.76
0.22
0.22
-6.62
3.71
-2.43
-0.72
0.72
0.2
-4.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.154

> <PUBCHEM_SHAPE_VOLUME>
311.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$