146149830
  -OEChem-06142410143D

 45 47  0     0  0  0  0  0  0999 V2000
   -4.5504   -2.6869   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.0766    1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.9037   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.2640    1.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.5337   -1.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.3964   -1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    1.2465    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.1860    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.5560   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -1.5052   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -0.2530   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    1.0839   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.6473    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -2.7374    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699   -1.5684   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    0.0150   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.6948    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.6032    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -1.0105   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.0014    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    2.8204   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    2.9581   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.4460   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330    0.0121   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -1.5819    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.5178   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -0.1668   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.5747   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -1.3665    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.0425    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -3.6405   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.8307    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -1.6150   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986   -1.6486    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    0.8969    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    0.3788   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    1.4342    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.5741    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    0.6776    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -1.8934   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.3589    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.8301    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    3.5187   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    3.7087   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    0.4186   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  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 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  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
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149830

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
12 -0.04
13 0.09
14 0.28
15 0.28
16 0.09
17 0.3
18 -0.09
19 0.2
2 -0.68
20 0.72
21 -0.15
22 -0.01
23 -0.2
24 -0.18
3 -0.28
39 0.4
4 -0.57
42 0.37
43 0.15
44 0.15
45 0.18
5 -0.21
6 -0.21
7 -0.73
8 0.46
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
5 3 12 18 21 22 rings
6 1 8 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B611C600000001

> <PUBCHEM_MMFF94_ENERGY>
33.8965

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18127968809736387559
11089746 13 17095246913364221684
121448 382 18260839163445479346
12166972 35 15358276973332817404
12553582 1 18114456855760871939
12670546 177 18410296925702061024
12788726 201 18114455682971068897
13402501 40 18131070449996290375
13544592 145 18343292679063985817
13631057 29 18412824698713301182
13673619 4 18201440319533942161
14386348 63 18060136531103313251
14849402 71 13110094557789472202
14856354 85 16343706577382692476
15238133 3 9727636137513223106
16114785 44 17700422377441160881
17093844 174 8430305806859419796
17349148 13 16805325492096515168
17357779 13 18269820043504406399
17980427 23 17168159905614929972
1813 80 18262801890938786121
18643901 69 18341900692415355463
18927931 339 18260839184667094838
192875 21 17313395538514447604
19438510 23 12108046857107282031
19489759 90 17894916196543275840
20511986 3 17241314790656050960
20693207 138 18272362096580577977
20771845 65 18128822039855683777
21307412 95 18267291197063527223
21344244 246 17826238685442498444
23402539 116 17385447588129501540
23559900 14 18411971464515367680
2838139 119 12396298187972056434
329604 57 18343587360922576860
3737641 26 15195019180727977388
4280585 95 18334853969468494814
4325135 7 18409732868037246724
437815 12 18060695105155135473
531348 171 18116995482017481178
7495541 125 18130787884888573200
9862886 166 18411981364842051438

> <PUBCHEM_SHAPE_MULTIPOLES>
455.49
15
2.72
1.36
27.97
0.65
0.43
-7.14
-3.65
-4.59
-0.92
-0.03
0.28
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.639

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
