67927885
  -OEChem-04192422413D

 63 66  0     1  0  0  0  0  0999 V2000
   -3.5355   -2.6913    0.1826 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -3.6542    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    2.8961    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.1487    0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -1.4724   -0.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    1.7357   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    3.9072    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    3.5902   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    5.1369    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    4.9303   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.9948    0.9082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293    0.4836    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -1.3727    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    0.0752    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.5910    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -0.9996   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.4271    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.3703   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -2.6321   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -3.8011   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -0.7725   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -0.2006    0.0893 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3243   -3.8208   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.3321   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    1.5901   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -2.6391   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    0.5178   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    1.2010   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.4514    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.5775   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    2.0403   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    1.0858   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    3.6401    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    4.1177    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    3.7509   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    3.0503   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    6.0577    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.2076    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    4.9037   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    5.7391   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    1.6487    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    0.5398    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    1.2061    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.4574    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.5370    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    2.2624   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -4.7436   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -0.2128   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0519   -1.6011   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -4.7704   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -2.2770   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -1.1698   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    2.6015   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    1.2814   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    1.9440    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.6833   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -0.7108   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -0.3960    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -1.4394    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    0.2941    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    2.6266   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    0.9754   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    1.4511   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 26  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  5 57  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 48  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67927885

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.2
11 0.37
13 0.1
14 0.1
15 0.1
16 0.1
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 -0.15
23 -0.15
24 0.3
25 -0.15
26 0.54
27 -0.15
3 -0.81
4 -0.57
45 0.15
46 0.15
47 0.15
49 0.15
5 -0.73
50 0.15
53 0.15
56 0.15
57 0.37
6 0.27
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 29 hydrophobe
1 3 cation
1 30 hydrophobe
1 4 cation
1 5 donor
5 3 7 8 9 10 rings
6 1 4 13 14 15 16 rings
6 13 15 17 19 20 23 rings
6 14 16 18 21 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
040C7F4D00000010

> <PUBCHEM_MMFF94_ENERGY>
102.7174

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411149051930645398
10670039 82 18266193738476889822
10675989 125 17542778717177221861
10864689 126 18267876167451587332
10930396 42 18124562428672208968
1100329 8 18339363096713493877
11049842 53 17979624959811639417
11112241 14 16484979600757033994
12403260 363 17904199235477507050
12788726 201 18120091684642831850
13140716 1 17762070126110056923
1361 2 18410291449735024184
13617811 41 18339068324998686977
13642711 20 18266442235834898165
13911987 19 18335997418796540044
14117953 113 18410291372662522382
14790565 3 18340211765477782185
14849402 71 18412553090131044673
14932702 115 18199199566824651904
14955137 171 18265637445242579969
15320467 1 18410575093575293228
15439362 3 18338510971419625605
19611394 137 18115038522644608835
19930381 70 18337391539490106188
20715895 44 18189610536507590399
20764821 26 17977114453159389004
21779490 112 16532314865604662892
22113638 7 18339076094556952718
22311459 1 18194400215365300027
23558518 356 17758962515148819162
23559900 14 18126563650639396345
24771293 8 18201706375514932184
24771750 20 18118692247381269661
3178227 256 18337685178505023201
3298306 158 18267308818490760101
350125 39 18337960116388995779
3680242 22 18334011653699946154
4353968 344 18053945048938830830
463206 1 18337396032010021652
5265222 85 16966896818770545700
57307002 19 18198599194974395752
6004065 56 18340473543913516351
6371009 1 18193272997498712994
653340 110 18123745353893623184

> <PUBCHEM_SHAPE_MULTIPOLES>
600.42
10.58
6.6
1.12
0.1
5.08
-0.18
-1.03
2.71
-2.81
-0.16
-0.91
0.48
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1260.163

> <PUBCHEM_SHAPE_VOLUME>
340.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$