146152914
  -OEChem-06142410163D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.8475    0.8519    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -0.4872   -1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030   -0.4353    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    2.1121   -0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    2.0299   -1.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    0.3129   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -0.0474    0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.3247    1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    0.9550   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    0.9720    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -0.3730   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    0.6403   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869   -0.9020    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.6210    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.2021   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -2.1914    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -0.1125   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -0.2233   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.0055    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    0.4086    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.9786   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -0.4399    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2474   -3.2456    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    1.9586    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    0.2638    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -1.0988   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -0.2989   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    1.3784   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.3426   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8541   -0.1769    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -1.0178    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    0.1465   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -0.2719   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    0.6609    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -0.7589   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -2.0699   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    0.2306    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7108   -4.1807   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  3  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152914

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.12
16 -0.2
17 -0.15
18 0.08
19 0.43
2 -0.36
20 0.16
21 0.34
22 0.57
23 -0.18
3 -0.57
32 0.37
33 0.15
34 0.15
37 0.37
38 0.18
4 -0.21
5 -0.21
6 -0.55
7 -0.55
8 -0.62
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 6 donor
1 7 donor
1 8 acceptor
6 2 7 18 19 21 22 rings
6 8 15 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61DD200000001

> <PUBCHEM_MMFF94_ENERGY>
52.7415

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.71

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17167867452343399884
11315181 36 18187083953978127733
11545043 162 18343579647166854625
12091667 2 17240486875538253697
12166972 35 18334017219740613405
12236239 1 17530965757126311736
12616971 3 15267345137022948505
13631057 29 18335136519168458307
13668630 136 18411422803896716470
13673619 4 18341615975618927747
13685833 64 17847064384633059186
13782708 43 18342457080080786899
14170010 4 16702292448291822056
1420 363 17704073984056986308
14767858 380 16877941655157717603
14849402 71 14332830656406852962
15183329 4 15864067676206299874
15461852 350 18333736814827197422
15510794 2 18131632257656754911
1577012 14 17095518461753698137
17844677 252 18410294726858543441
18643901 69 18409449211792337967
19489759 90 18334857186874149321
21054139 6 18040433304498807835
21150785 3 17749110010532566830
21267235 1 16343710894510367100
21315759 40 17749105573905261722
21521721 280 15410603814452565202
21623969 137 17346605179193351119
220451 1 18041562438652966545
2303208 19 18060143137137463727
23081809 10 17022901224760663505
23522609 53 17387152891551152068
23559900 14 17632003200322296112
23569943 247 17978235950925817938
2838139 119 16081374029007135085
29717793 49 17386012720221597838
3178227 256 17203612596889935974
335352 9 16415191275335700124
3545911 37 16558743499913843260
397830 11 18200866404555563441
4015057 19 16844711141001396937
4073 2 17988648454350680975
4339292 15 18341321284796401343
504579 68 17240478109646892927
5104073 3 16271370682475707146
542803 24 17022906718013311500
58083652 198 15697987544901441817
59755656 215 17346314852642211572
59755656 520 18342446020218318414
6009941 240 17775295928911733337
999808 66 17989209261416427007

> <PUBCHEM_SHAPE_MULTIPOLES>
430.82
22.39
1.91
1.27
2.7
0.98
0
11.87
-0.89
6.52
-0.15
-1.19
-0.12
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.71

> <PUBCHEM_SHAPE_VOLUME>
238.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
