68994053
  -OEChem-04182419143D

 40 41  0     1  0  0  0  0  0999 V2000
    2.8428    1.8326    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -0.9980   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -3.0819    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.6511    0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.4894    0.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0214   -1.2371   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.4420    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -0.7823   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -0.5961    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    1.0028    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    0.5823    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    0.4727   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -1.7941    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.6051   -2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.4405    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217    1.8438    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.8266   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.0005    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    1.5735   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    2.9456   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    2.8104   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.9152    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -1.1086    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.3126   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -1.5974   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -1.1935    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    0.5150    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    0.2732   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.8801   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -2.6622    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -1.5078   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -1.2643   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -2.6653   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820    0.9168    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    2.5163    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    1.2249    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    2.0159    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    1.4838   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    3.9097   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    3.6670   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68994053

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.45
11 0.03
12 0.09
13 -0.14
15 0.06
16 -0.15
17 0.48
18 0.56
19 -0.15
2 -0.57
20 -0.15
21 -0.15
25 0.36
3 -0.57
30 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
5 0.33
7 0.41
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 11 12 16 19 20 21 rings
6 9 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041CC40500000001

> <PUBCHEM_MMFF94_ENERGY>
41.1284

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18193244509117452256
10498660 4 18261103050209521396
10730089 88 18270128911154926318
12173636 292 18118106001472292069
14790565 3 18265045835390130245
15475509 8 18341897381791778487
15961568 22 18116991298788491332
16752209 62 18187363207696824819
18186145 218 18342738464456827384
20510252 161 18410844452665332177
20645477 70 17561081397991549134
20693207 138 18201446861175270222
21065201 7 18408038503291541666
21524375 3 17680704813765237209
22182313 1 18272930540329569824
22393880 68 18339646646861444462
22620623 9 18342454820759093479
22943178 12 18272929427774771754
23366157 5 17318163923050410947
23402539 116 18118664729082471346
23557571 272 18412820309145916200
23559900 14 18411974733538718440
2748010 2 17901646483458102139
2838139 119 14346888917922917943
46194498 28 18271254910536925036
5281201 14 18272653441776873108
6049 1 18272378568238684674
6913067 236 17841690083787542994
9709674 26 18412256255391128824

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
9.68
3.08
1.54
7.54
0.58
-0.48
-2.13
-3.51
-2.74
-0.19
2.6
-0.18
2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.757

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$