68636662
  -OEChem-04242402443D

 44 45  0     0  0  0  0  0  0999 V2000
    0.1638   -1.2938   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    2.9709    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    2.4196   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    0.8142    0.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    0.5303   -0.6657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    0.0796    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.2199    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -0.5671    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175   -0.7474   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -0.0734   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.1978    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    2.7272    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -1.4177    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.3580   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.8934   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -0.8405   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -1.6636   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -2.0156    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -0.1135   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -2.4638    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -0.5616    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -1.7368    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326    1.0677   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.5202   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.7640    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.8379    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    0.0548    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -1.5434    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.2305   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -1.3509   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    3.6905   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    2.9061    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468   -0.7948    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.3777    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.1703   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.2148   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227   -2.3181   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -0.7219   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7181   -2.1415   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.5985    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    0.7990   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -3.3798    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3761    0.0033    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -2.0861    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 37  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 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68636662

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
29
84
139
145
144
131
148
48
102
122
134
41
65
106
70
143
125
81
61
22
64
85
132
126
120
23
92
99
63
108
147
100
124
30
130
31
37
140
9
77
45
121
80
8
117
103
123
90
86
138
20
146
116
114
128
109
53
57
97
137
110
60
21
5
66
133
111
129
136
26
75
43
52
73
83
68
115
96
82
2
71
39
40
28
33
50
104
18
107
51
142
15
101
49
6
34
76
113
13
87
141
105
74
119
112
32
27
94
47
7
89
88
62
19
67
3
25
72
69
24
91
36
4
38
16
135
58
35
55
17
118
42
12
46
56
95
93
10
14
79
127
44
59
78
98
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.69
11 0.57
12 0.12
14 0.44
15 0.57
16 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.57
4 -0.42
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.42
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 anion
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
4 6 8 9 13 hydrophobe
6 16 18 19 20 21 22 rings
6 4 5 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04174FF600000001

> <PUBCHEM_MMFF94_ENERGY>
34.2613

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18337096913840337733
12166972 35 18040439893621874180
12553582 1 18337934766748235859
12760667 363 18343018886955631646
12788726 201 18260823748565209162
13257819 101 11383844718314733771
13288520 33 18409167701263567583
13540713 4 18267562736831465200
13673619 4 18335142020061325499
13941219 33 16056599820842544158
14251740 79 17967536761661542850
14251757 5 18040719203292210474
14251764 30 18410294752285468754
14341114 176 18265054811738825547
14420673 8 18409172134160953787
15061688 2 9943537309783694073
15527383 91 18340770446381157465
17980427 23 11671768395289035514
1813 80 17988657310568276092
19141452 34 17489581307329433446
21041028 32 18202564003438743713
21150785 3 17530689810458488950
21267235 1 18333455361093526371
21682296 61 18202001031793766198
22182313 1 18194654129541672856
22950370 63 18337112366336161299
2297311 6 18408605850995990334
23557571 272 18270683065453064812
23559900 14 18187920746102469829
2748010 2 18122872517270018605
2838139 119 10231750072359343490
3004659 81 18186519921682294250
329604 57 18408888434638479966
335352 9 18409162195938433757
4107672 100 17676202429929941047
437815 12 18272651250974261227
497634 4 17822290137581778134
5104073 3 18272359842540165936
5207 217 14129063629470985090
59755656 215 18411137996532331950
636775 8 18340498794596773934
8863177 126 18189902109074409107

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
15.15
2.93
1.14
25.76
1.8
-0.08
-14.39
-1.46
-1.15
0.49
-0.16
0.12
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.753

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$