146152946
  -OEChem-06142410163D

 53 56  0     0  0  0  0  0  0999 V2000
   -4.8925   -2.5387    0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.6582   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.0775   -0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    0.1676   -2.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8173    2.0937   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.1786    0.9365 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.4429    0.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -0.2724    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662    0.3452    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    0.6986    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195    0.7649    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -1.7544    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    0.0306    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.0103   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.1826   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.0089    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   -0.0691   -2.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    0.3225   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.9783    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    0.3038    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    0.1498    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    0.9002   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -0.3039    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.7205    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.6068   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -1.0168   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168   -2.2580   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488   -3.2732    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225    1.2189    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -0.3452    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5846    0.2959   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    1.6658   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655    0.0305    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    1.7489    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -2.0649   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8434   -1.9742    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -3.4700    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.1388    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967   -0.9615   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    0.8185   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -0.1155   -3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    0.4375   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    1.8105   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.0757   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.1306    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245   -0.9667    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -0.1137    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.5708    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -0.1844    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.4212    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161   -0.3553   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -1.2483   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205   -4.1738    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 25  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  3  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152946

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
12 0.28
13 -0.15
14 0.01
15 0.23
16 -0.15
17 0.18
18 -0.15
19 0.23
2 -0.57
20 0.12
21 -0.15
22 0.09
23 0.09
24 0.06
25 0.57
26 0.2
27 -0.2
28 -0.18
3 0.22
37 0.4
38 0.15
4 -0.57
42 0.15
45 0.15
5 -0.21
50 0.37
53 0.18
6 -0.21
7 -0.55
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 28 hydrophobe
1 7 donor
3 3 4 14 cation
4 8 9 10 11 rings
5 3 4 13 14 15 rings
6 13 15 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61DF200000003

> <PUBCHEM_MMFF94_ENERGY>
67.1469

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17132119065038292536
10577160 183 17346025659630369021
11135926 11 18411694357641891919
11315181 36 12463572894261090721
11524674 6 18334299794540169107
11719270 70 15626230100469232452
12082328 90 18412544331869554601
12166972 35 12468360180188215511
12236239 1 17704071819704861372
12516196 113 17676482878478565516
12838862 33 15554444047064100417
13383668 40 17969504801375624351
13533116 47 18343579643367505992
13668630 136 18334012787930073130
13782708 43 17676769884971752520
13914758 101 18271246028196767160
14118638 360 16153696605389483480
14444916 359 17603875476744374811
14856354 85 18337117873412714807
15021287 119 17846221115751211345
15119646 104 17918274230090426070
15183329 4 18113896035863257376
15352257 5 18260268555718791490
15510794 2 17968088729905365918
1577012 14 17418091053376684252
17093844 174 16200431386431426723
18927931 339 16298103220656611187
20105231 36 16443074884470322994
2026 5 17897159119219659154
21130935 74 18411140281380677866
21150785 3 12612759016720703282
21236236 1 16153417360207635565
21267235 1 15647059278625819005
21792934 111 15841274740597398784
2303208 19 18040152920812574478
23081809 10 17489300932333783700
23522609 53 17559974271055033272
23559900 14 18338793545369452641
23569943 247 18268985402405143362
3004659 81 15574719097557295820
335352 9 15285354042918040279
3383291 50 15357698634438274233
34797466 226 17386011698114509244
4073 2 17489308650199935574
4197921 191 12901544633554796756
59755656 215 17022901251031341914
59755656 520 18341611546753823423
7226269 152 15482681190888072211

> <PUBCHEM_SHAPE_MULTIPOLES>
539.58
26.24
1.97
1.77
36.4
1.33
0.76
9.05
-3.53
5.3
-0.48
-3.66
-0.03
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.611

> <PUBCHEM_SHAPE_VOLUME>
304.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
