68280132
  -OEChem-05102422243D

 51 53  0     1  0  0  0  0  0999 V2000
    5.5148    1.6942    0.6968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -1.8924   -2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.9303    2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.8446   -0.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.1029    0.1095 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9637   -2.2608    0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -1.0936   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.1770   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -0.3213   -2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -2.8890    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -1.4494   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -1.1707   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.0515   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -1.7865    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -2.2926    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -1.1731    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.6938   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    1.5949    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -0.2976    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.6282    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    1.6615    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    2.1660   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    1.5079    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.6502   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    2.2725   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.9922    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    2.5633    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    0.5866   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.6346   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -3.6297   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -3.4098    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844   -0.9165    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -1.9261   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    0.4148   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.2666   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -1.0904    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -2.6604    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -1.8790    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    1.4048   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -2.6578   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -0.3418    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    1.2032    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    2.7446    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    1.4923    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.0637    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    3.0963   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    1.3395   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.5425   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    3.0662   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.9226    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.9413    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  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 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68280132

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.36
11 0.57
13 0.37
14 0.3
15 0.57
16 -0.15
17 -0.15
18 0.1
19 -0.15
2 -0.57
20 0.18
21 0.37
22 -0.14
23 -0.15
24 -0.15
25 0.14
26 -0.15
27 -0.15
3 -0.57
38 0.15
39 0.15
4 -0.48
40 0.37
41 0.15
45 0.15
46 0.15
5 -0.84
50 0.15
51 0.15
6 -0.73
7 0.12
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 donor
5 4 7 8 9 11 rings
6 18 22 23 24 26 27 rings
6 7 8 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0411DF4400000002

> <PUBCHEM_MMFF94_ENERGY>
81.665

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17544464263834102101
10759866 29 18041286560203044252
11112241 14 17202750613901559161
11370993 70 17679566862232851117
11578080 2 13253145319576739049
12156800 1 10533521359503265537
12467345 10 17821999926720507112
12633257 1 18336266760306185153
128993 33 17331434993647031516
13224815 77 18272652303151610284
13402501 40 18340484568477594457
144659 39 17096921357456314821
14787075 74 18340756113685095468
17357779 13 18200601404957231770
17492 54 18333449867592757221
20600515 1 18194705853737203874
20691752 17 17968369169573405721
20715895 44 17533483544560194061
23419403 2 18056173973086335889
23559900 14 18339654334699715878
35225 105 18337092511045327814
3680242 22 18262244326468094681
3797600 57 18343295942759063364
392239 28 18272370880094549736
4340502 62 18267311932938479633
57527585 21 17631722786087125313

> <PUBCHEM_SHAPE_MULTIPOLES>
530.84
7.63
3.49
2.05
3.52
0.13
0.71
-2.14
-1.77
-1.36
-0.29
0.06
0.19
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.267

> <PUBCHEM_SHAPE_VOLUME>
301.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$