146152891
  -OEChem-07222402333D

 58 62  0     1  0  0  0  0  0999 V2000
    6.9607    1.9618   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.3380    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.5351   -0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3402    2.0168    0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    2.3073   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.2363    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    0.8131   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -0.6854    1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9805   -1.6655   -0.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7572    1.0182   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -0.4832    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -1.4685   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    0.5677    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -0.4047   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -1.8984    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.0293   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.0782    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    0.2075   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.1096    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    0.3953   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    0.3464   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.5218    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    0.9805    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    0.7715   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.7644    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362   -0.1922   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8143   -1.1101    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4848   -2.2393   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0334   -3.1639   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -0.8571    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -2.5308   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    1.2554   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    1.9073    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.3735    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.3670    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -1.3542   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -2.3741   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364    0.4565    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.4405    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -0.2320   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836   -0.5383   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -2.8042    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -2.0636    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    2.7226   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -0.2585    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.2503   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.0579    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    0.5790   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.7029   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    1.5441    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -0.1833    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    1.7384   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -0.0009   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007   -0.7619   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8835    0.1514   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5484   -0.5422    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0769   -1.4928    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5200   -3.9840   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 44  1  0  0  0  0
  2 22  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  3  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152891

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.12
22 0.57
23 0.23
24 0.06
25 0.09
26 0.09
27 0.2
28 -0.2
29 -0.18
3 -0.55
4 -0.21
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.21
58 0.18
6 0.14
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 29 hydrophobe
1 3 donor
6 16 17 18 19 20 21 rings
6 6 7 8 10 11 13 rings
6 6 7 9 10 12 14 rings
6 6 8 9 11 12 15 rings
6 7 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61DBB00000001

> <PUBCHEM_MMFF94_ENERGY>
79.4659

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17275379910924993305
10162869 55 17822570615999436276
10299344 5 18334575737677473691
11135926 11 15936408919408145377
11315181 36 18408324389959294289
11456790 92 15554447358178554394
11719270 70 17703791379730951614
12082328 90 18341892975181914533
12516196 113 18040437676448538933
12838862 33 15647327589158547824
13835254 42 17168420442721570740
13914758 101 18115028502738815233
14170010 4 16588029004719807028
14251764 18 17822012012600306529
15131766 46 18126840724171875596
15183329 4 16008749096075881225
15461852 350 18411423921231447247
15554971 5 17967813842860270405
1577012 14 17822006476872804505
15849732 13 18335141990349885373
16989713 51 17916858137045696279
1754908 1 17775283876769750899
17686467 74 18262236733536354553
19611394 137 17561081462690333123
20105231 36 15913336813843235293
20165401 70 18188483559029200410
21130935 74 18271246019591202951
21150785 3 18114180856846312179
21781051 124 17560807657718241006
21792934 111 16443336556023218028
22224240 67 17967813846949210850
23559900 14 16878237449429390253
23576562 1 13840844300693063835
24771293 8 17676211277098918748
249057 25 18114758074713538869
3004659 81 13912333356829263934
3178227 256 16487256590801712115
3418910 222 17703520973323475673
34797466 226 18335707118247578836
397830 11 17987787635778359009
4625314 4 18409728448774862229
5109719 28 14908172058544027250
54039377 194 18188493597301076987
59755656 520 17917983958962463559
67123 10 18410576205987335293
68570916 9 18338237167280256077
9962374 69 17968089786563065914

> <PUBCHEM_SHAPE_MULTIPOLES>
570.12
29.64
2.07
1.35
47.74
0.96
0.12
9.69
0.14
4.39
-0.28
-1.64
0.05
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1228.675

> <PUBCHEM_SHAPE_VOLUME>
306.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
