146152899
  -OEChem-06142410163D

 44 45  0     1  0  0  0  0  0999 V2000
    0.0415    1.2371   -1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.7743    1.7923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    2.1993    0.8255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    0.0427    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -2.1484   -0.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434   -1.5511    1.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -3.1568    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    1.0012    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    1.1485   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -0.3032    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.5037    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.0521   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0826    1.3609    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    1.5781   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    0.6431   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642   -0.4126   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -1.1984    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    1.5627   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    2.9089    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367   -1.7156   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -2.7472    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5884   -2.7792   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    2.2125   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    0.7155   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -0.4334    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -1.1310    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -0.5658    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.9550    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.0287   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.3945    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    2.2115   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    0.7790   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -0.3868    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -0.2727   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    0.3881   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.2804   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.8232   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.5712   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    3.7544   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    3.0607   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.9282    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -2.1802   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -3.3389    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -3.7227   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 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
 19 41  1  0  0  0  0
 20 22  3  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152899

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.09
11 0.06
12 0.48
15 0.57
16 0.2
17 0.01
2 -0.21
20 -0.2
21 0.37
22 -0.18
3 -0.21
33 0.37
4 -0.73
42 0.27
43 0.15
44 0.18
5 0.3
6 -0.57
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 22 hydrophobe
1 4 donor
1 5 donor
3 14 18 19 hydrophobe
3 5 6 17 cation
3 6 7 21 cation
5 5 6 7 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DC300000001

> <PUBCHEM_MMFF94_ENERGY>
19.5213

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.344

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18413389856290449273
10912923 1 18343588417178830233
11405975 8 18118405051091629097
11475781 23 16226869109077264559
11497681 19 18339921614371806431
12107183 9 17981049609190255057
12596602 18 18201442510073245101
12616971 3 18338805490132094441
12633257 1 18197502826782255145
12788726 201 18131071584547949863
12916754 54 18337667525656861533
13073987 5 18410860953961344753
13167823 11 18341049631950512147
13533116 47 18411695513341028667
13692114 37 18266730467539463490
13955234 65 18335144164067762176
14251740 57 18342173341434836662
15188451 53 18130209481569318303
15250474 111 18341327817093550463
15880784 105 18410011005587024145
17844677 252 18116156566929308365
17857418 61 18336823100663659995
19377110 9 18200863063102531896
20645477 70 18260543394749028786
21065198 48 18342177756698023249
220451 1 18341342136688211913
22182313 1 17385714752117069884
22224240 67 18263639731790165376
23559900 14 17200810907754075029
312423 11 18340765957639342053
314194 84 18408328804346567017
504579 68 18341896268789049061
5104073 3 17988922245804986185
5326457 24 18335416906980431431
5924683 9 18272365335813717323
67856867 119 18412543185203256544
7970288 3 17979634529225744582
90127 26 17458347386283218157
9841814 1 17968938562172963418
9971528 1 17821737104323058861

> <PUBCHEM_SHAPE_MULTIPOLES>
416.99
16.31
3.44
1.34
17.47
2.05
-0.06
4.48
-2.67
-3.07
0.4
-0.09
-0.14
-3.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.582

> <PUBCHEM_SHAPE_VOLUME>
244.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
