146152582
  -OEChem-06142410143D

 47 49  0     1  0  0  0  0  0999 V2000
    1.4225    1.3435   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.6015    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.6498   -0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    2.0829   -0.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246    1.2228   -0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -1.1196    0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835    0.7021    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -0.8180   -0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5304    0.1778    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.1723   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -2.0630   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939    0.1075   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -1.1750    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.1277   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.8359    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -0.1630   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    0.6967    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    1.2104   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.0604    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.6863    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -0.5844    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9427    0.1294    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    0.7890    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679    1.2987    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9962   -0.3322   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.5119   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    0.8969    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    0.0881    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.3160   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -3.0232   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -2.3819    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -2.6654   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -0.9818   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    0.2752   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.9265    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -1.5224    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.2991   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805    1.7859    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    0.5075    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    1.9622   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -2.1364    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    2.7586    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -1.2931    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    2.2486    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7273    0.5948    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    1.4513    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9307   -0.7418   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  3  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152582

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
11 0.3
12 0.09
13 0.3
14 0.57
15 0.57
16 0.12
17 0.2
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.2
23 -0.14
24 0.14
25 -0.18
3 -0.48
37 0.37
4 -0.21
40 0.15
41 0.15
42 0.15
43 0.15
47 0.18
5 -0.21
6 -0.73
7 0.23
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 6 donor
1 8 anion
5 3 8 10 11 14 rings
6 16 18 19 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61C8600000001

> <PUBCHEM_MMFF94_ENERGY>
50.6332

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040154041646434660
10595046 47 18059579032201706659
11089746 13 17417809570010323640
11724838 91 18409448103031256447
12236239 1 17132116801321482583
12592606 108 11241975889030696593
12633257 1 16443066136328893214
12838862 33 17822278099094421581
13073987 5 18042123168050026521
13402501 40 18334856099888954893
13540713 5 15142395626062022810
13631057 29 17702653501566885767
13673619 4 9871752385944951458
13885169 127 8142095260260918951
14123256 10 15554448500306765896
14170010 4 18408044008911951460
15537594 2 14620789367545191597
15840311 113 18261114097609134340
18006028 8 11241969282964774383
18335252 98 18342179986472118371
18608769 82 18411981395318077827
20157964 124 18272091574208308846
20281389 69 18334856108826626628
21150785 3 16128657457117760691
21315764 268 18113052722892363989
21403212 168 17748820821736622658
22224240 67 18408321090327106655
23035841 295 11312056539069627741
246663 6 9295291650863140312
249057 3 13326566371819256129
2767999 5 18060701697845357008
2838139 119 18410849971308196532
28498 318 8070032164311427347
2916195 48 18261673684122952013
335352 9 18341901779938828430
34797466 226 17775571926855718188
3545911 37 18408606946270569063
395649 100 18338512058689897527
4073 2 18114468941377453786
4325135 7 18273494577147093983
465052 167 11458432323257848248
5104073 3 18115596920158581569
59755656 520 16515684477213530051
6394761 36 7925914777549932523

> <PUBCHEM_SHAPE_MULTIPOLES>
482.83
23.34
1.8
1
19.45
0.2
0.16
-8.15
1.84
-1.5
-0.29
0.39
0.1
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.29

> <PUBCHEM_SHAPE_VOLUME>
273

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
