146152888
  -OEChem-06142410153D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.4109    4.0188   -0.7448 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    2.3675    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -0.9801    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095   -0.6887    2.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -1.3810    2.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.8323    0.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    1.2968   -0.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -1.6662   -0.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702   -2.0216    1.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745   -3.7971   -0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -0.7630    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    0.4273    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -1.6296   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.0423    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -1.0390   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    1.2334    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   -1.9202   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    1.6424    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.0713   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    1.8705   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    3.0125   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    3.2407   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    3.8117   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -2.6375   -2.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.2465   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.0504   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656   -2.7269   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -3.3197    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    1.1688    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.9302   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -1.7871   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -2.6291    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -0.4140    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.6985   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525   -0.8783   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924   -0.0559   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.1557    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    0.0050    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    3.5271   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    4.8787   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    1.9464   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -3.2740   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773    0.3715    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.0029   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -2.6656   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678   -3.9374    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 24  3  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152888

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 -0.57
11 0.23
12 0.09
13 0.09
14 0.06
15 0.2
16 0.57
17 -0.2
18 0.12
19 -0.15
2 -0.57
20 0.12
21 -0.15
22 0.19
23 -0.15
24 -0.18
25 0.32
26 0.57
27 0.04
28 0.37
3 -0.57
37 0.37
38 0.15
39 0.15
4 -0.21
40 0.15
41 0.37
42 0.18
45 0.15
46 0.15
5 -0.21
6 -0.55
7 -0.55
8 0.31
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 6 donor
1 7 donor
3 8 10 27 cation
3 9 10 28 cation
5 8 9 10 27 28 rings
6 18 19 20 21 22 23 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>
08B61DB800000003

> <PUBCHEM_MMFF94_ENERGY>
54.727

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.419

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18335132155286681961
10622 236 17533752967225741202
10669705 251 18202007663261000486
10740516 88 17702401572029082710
11135609 201 8574165994474503887
11408170 108 17704071803211087679
11497681 19 18261110811737866564
117089 54 18264495155925996275
11761917 87 16271376197635786790
11809386 21 18115293497909784441
12107183 9 18339088181523709033
12166972 35 17531241807548609581
12342043 65 18202278117562073784
12661589 4 18413111688986955638
12758862 56 18261385681682344393
131258 43 18115887328815688604
13248334 5 17758677042376337533
13540713 5 18261406571845005421
13553643 44 17632306636000282926
1361 4 18335132056354897538
13782708 43 18272923929889741208
13911852 28 18263917916810975089
13947947 140 18272369776435874715
14040222 275 18188504565243817274
14068700 675 18187077364680773997
14117953 113 18339348735350905863
14347332 77 18261385650530908737
15152005 77 18059572555571549071
15467298 65 17897149230949390835
15510800 12 18344145886706379511
16120349 21 18341621399936126505
17492 89 18262227915319857249
20028762 73 18409440406149779514
21682296 61 18263359356445979827
21814621 53 17345746392124333240
22033318 11 13470685954216770914
2303208 19 17845930724611810796
23081809 10 17241047583761391832
23522609 53 17388838387769957588
23559900 14 18265876009043897824
23569914 152 11749702771835924432
255183 451 18409735096793542436
2747138 104 18343018887367042858
32027 91 18194107750431143035
3862424 121 17023758956201345931
397638 26 10159701266161924686
397830 11 18199730553821828816
44880168 125 17775562048357662846
5104073 3 13398042316254426708
5718773 13 18335410318489984931
636775 8 18342748382375207510
6712543 237 16774081812679174911
7970288 3 18263353841296716611

> <PUBCHEM_SHAPE_MULTIPOLES>
522.35
24.12
4.98
1.67
14.52
1.26
-0.12
-33.13
-3.7
-8.45
-1.61
5.21
-1.49
3.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.8

> <PUBCHEM_SHAPE_VOLUME>
294.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
