70326004
  -OEChem-04262415413D

 41 42  0     1  0  0  0  0  0999 V2000
    2.7613   -2.5511   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -0.4470   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -2.1319    1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -1.3064   -0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.6442   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -0.3930    0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7786    2.0845   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.0040    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    3.0109   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    2.6185    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.7994    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -1.0731    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.0606    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.3137   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -0.1037   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.3309    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -2.3756   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    1.0229   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    2.4405    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    2.2859    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    0.6315   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.3362   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.1176    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.1059   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.9762   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.4258    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -2.0134    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    2.6669   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    4.0307   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    3.0491   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    3.6686    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    2.0638    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.5526    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -3.2115   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    1.4980    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -1.4930    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -3.0400    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -3.3182   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    0.9284   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    3.4206    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    3.1463    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70326004

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
11 0.57
12 -0.14
14 -0.15
15 0.31
16 -0.15
17 0.16
18 -0.15
19 -0.15
2 -0.9
20 -0.15
25 0.36
3 -0.8
34 0.15
35 0.15
36 0.37
37 0.37
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
6 0.33
8 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
3 7 9 10 hydrophobe
6 13 15 16 18 19 20 rings
6 4 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
043116F400000001

> <PUBCHEM_MMFF94_ENERGY>
49.3298

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18194686096972525644
10616163 171 18341054115558824166
10756046 5 18411704287484226806
12173636 292 18413101780096470581
12403260 363 18339914927329161623
12633257 1 18268151963452137116
13140716 1 18410295779040609041
13583140 156 17604716530493774979
14250199 8 18408608036901981930
14790565 3 18342745066666216729
15442244 35 18337670815491008018
17492 89 18411138043286543559
17980427 23 18127946699386866978
18186145 218 17821722819330234907
19930381 70 17907573980123235777
21501502 16 18411419522620544136
21524375 3 18118408337141770763
22393880 68 18270409398822084308
2255824 54 18260548914119828826
22749437 52 18409724092828665364
23227448 37 18411416168652090837
23366157 5 18186518826270143282
23402539 116 18056462968381768711
23558518 356 18335419084180723403
23559900 14 18271800203452673546
312423 11 18410302418690965139
345986 75 16810932803924935378
4280585 95 17911540705224258342
474 4 17895474833895870724
5104073 3 18410293614377183259
53777708 50 18410295834564161522
67856867 119 18337663217883733128
7097593 13 18263916640588873746
7364860 26 18413107277807512074
74978 22 18410297969263095386
7832392 63 18266177236468837010
84936 182 18338516447470500184
9709674 26 18413673499851546286
9971528 1 18197212551908496530
9981440 41 17973442393422931200

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
8.53
3.79
0.96
0.99
0.63
-0.02
1.72
-1.17
1.71
-0.22
0.63
0.23
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.867

> <PUBCHEM_SHAPE_VOLUME>
220.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$