146152947
  -OEChem-06142410163D

 44 45  0     1  0  0  0  0  0999 V2000
   -3.3701   -1.3923   -1.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    1.3117    1.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    1.6718   -1.8922 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    2.1440   -0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    0.0327   -0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    1.4743    0.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.9634   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    1.1552    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -0.3371   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    0.4797   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    0.0726    0.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3882   -0.3835    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    0.6632    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    1.3570   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.1944   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -2.2319    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.6822    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    2.3368   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    1.9951    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -3.1248   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -2.5692   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -2.7421    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    2.2271    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.7738    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -0.5143   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -1.1639   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    0.8798   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.5971   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.0863    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    0.4149    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -0.1961    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    2.2441    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.3166   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.4444   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -2.3336    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    1.9149   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    2.4105    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    3.3490   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    1.3263    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    2.9898    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    2.0677    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -4.0566    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -2.8700   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011   -3.6825    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  3  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152947

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 0.06
11 0.48
12 0.2
13 0.57
14 0.27
15 -0.04
16 -0.15
17 -0.2
18 0.27
19 0.27
2 -0.57
20 -0.15
21 -0.01
22 -0.18
3 -0.21
34 0.37
35 0.15
4 -0.21
42 0.15
43 0.15
44 0.18
5 -0.73
6 -0.81
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 5 donor
1 6 cation
5 1 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61DF300000001

> <PUBCHEM_MMFF94_ENERGY>
25.8308

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18263648531639799252
10912923 1 18337397135964556596
11405975 8 18411421700280077360
11545043 162 17917705820874784642
11796584 16 18343587317946575718
11809386 21 18341327881491621239
11823591 26 17986681368647730545
12107183 9 18263927640057796696
12616971 3 18186806863756597560
13073987 5 18338797926673619184
13167823 11 18336265725556423486
14118638 360 18337675346760782828
14251751 18 18271801333276979482
14347332 77 18270114751101600727
15021287 119 17821733801799202052
15250474 111 18409727395980529318
17844677 252 18129387166434701904
17857418 61 18412258475979041102
18186145 218 16081088212145704084
21033648 29 15698007318334909513
21728266 224 18343016714029038962
220451 1 18336275587133774372
23559900 14 17773053981130747278
3004659 81 18412553093993163964
44062 13 18412546504822352109
497634 4 17969222399117975279
5085150 59 17917982863424718679
5104073 3 18272371996786007840
559249 180 18339636755124292267
573450 72 18413108372517822224
59755656 520 17095246900110055265
633830 44 17168147849061902928
67856867 119 18410574024692964792
7970288 3 17905045103553924523
90127 26 14333143939847695992

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
16.32
3.39
1.38
17.97
1.94
0.03
5.47
-1.92
-2.84
0.11
0
-0.22
-3.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.944

> <PUBCHEM_SHAPE_VOLUME>
248.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
