4451041
  -OEChem-05191307003D

 52 54  0     0  0  0  0  0  0999 V2000
   -8.1995    1.8263    0.2208 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -0.8320   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    0.0699    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.9020   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.8100   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170   -2.2190    0.1823 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.3326   -0.3297    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.9185   -0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518   -0.9648    0.1961 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5719   -0.8694   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612    0.5851   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.0394   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -1.6035   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -0.7492    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -1.6805   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    1.2903   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    1.2748    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.7945   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.2218    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.2138    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.4538   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -0.2593   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -0.9293    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    0.0312   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.3759   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.6851   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.6696    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307   -0.2419    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    1.1730    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    3.3747   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415    1.1529    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403    1.8603    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630   -0.2049    3.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -2.6907   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.9602    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.7675   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.7398    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.0158   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -2.0611   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -2.0731    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -1.9333   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -2.0167    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -0.0684   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462    0.4482   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    3.2342   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    3.2067    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    1.7892    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    4.4607   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505    2.9463    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    0.4045    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -1.2748    3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    0.0817    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 41  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 16 26  1  0  0  0  0
 16 36  1  0  0  0  0
 17 27  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4451041

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.19
10 -0.01
11 0.03
12 0.03
13 -0.18
14 -0.15
15 0.71
16 -0.15
17 -0.15
18 -0.15
19 0.12
2 -0.43
20 0.08
21 0.34
22 -0.15
23 -0.15
24 -0.15
25 0.57
26 -0.15
27 -0.15
28 0.13
29 -0.15
3 -0.36
30 -0.15
31 0.19
32 -0.15
33 0.28
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
6 11 16 17 26 27 30 rings
6 12 14 18 20 22 24 rings
6 19 23 28 29 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0043EAE100000001

> <PUBCHEM_MMFF94_ENERGY>
111.1293

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.83

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18121502620154597438
10162869 55 18340760521039187191
10816530 90 18411705422463940684
12035758 1 18338778084494430440
12107698 1 17458064850254510972
12133447 93 18269850717433490605
12664476 115 18186236226408010685
13560911 23 18259705593175673017
13560911 43 18187365419843041289
13835254 42 17987242127888099824
14040222 383 18186805820095980235
14170010 4 18202003235670878710
14251764 18 18040156214541060527
14849402 71 18334862757193804468
15183329 4 18409175384939136444
15419008 145 18261383404221211345
15840311 113 16487253296973337336
15849732 13 17847063272774444428
18365409 1 17203037595168904966
18608769 82 18335420158238909085
20771845 140 18114446904586054362
21033648 29 17703209820370240162
21792934 111 18270954640999870922
23576562 1 18191600846080659966
24893992 56 18261394477110779915
249057 3 18343865541385377055
3004659 81 18409731763888117625
3178227 256 18260829306421817914
335507 130 18272372001835673671
350125 39 18408606941706784636
4073 2 17968667132719076211
4093350 32 16558747915282661452
4112364 45 17203321273474354376
58260988 647 14563082561050982512
6081469 158 17846505795226660030
9962374 69 18262796384579722719

> <PUBCHEM_SHAPE_MULTIPOLES>
626.67
27.91
2.61
1.44
42.73
1.51
-0.69
-3.7
-5.73
0.15
0.33
-4.68
0.2
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1355.116

> <PUBCHEM_SHAPE_VOLUME>
343.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$