1553782
  -OEChem-05072423173D

 57 60  0     0  0  0  0  0  0999 V2000
   -4.1353   -0.3805    2.1980 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.9855   -2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -2.6116    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.4206   -1.7767 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5549    2.2276   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    0.3928   -0.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.6676    1.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.0236    2.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    1.2788   -0.8324 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4855   -1.5449    1.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.6092   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    2.2581   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    1.1438   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -1.6575   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    0.6816    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    2.4894    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -0.5240   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    3.0837   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -2.6203   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    3.5606    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.7740   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -1.4871   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932   -2.5351   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    4.1470   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    4.3864    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -0.9253    3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -1.6230    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -0.9296    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -0.0064   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -2.1807    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   -0.3343   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.6249    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594   -2.5084   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -1.5854   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -1.3296    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.9081    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    0.2984   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    2.9171   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -3.4408   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    3.7555    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.3530   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.3240   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -2.8325   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3403   -1.4176   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3303   -3.2838   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    4.7892   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    5.2142    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.6436    3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.0790    3.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -2.9143    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -0.2025    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737    0.3745   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.2516    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138   -3.4820   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -1.8407   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -2.2002    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.0195    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 27  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 51  1  0  0  0  0
  9 29  1  0  0  0  0
 10 36  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 30 50  1  0  0  0  0
 31 34  1  0  0  0  0
 31 52  1  0  0  0  0
 32 35  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
1553782

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
4
19
141
111
47
79
140
27
119
84
85
138
80
20
24
125
139
67
48
68
97
32
117
3
136
100
56
150
71
127
96
36
58
18
146
131
151
99
116
62
102
29
130
31
113
5
112
133
12
137
30
87
108
34
73
41
65
42
6
106
61
93
83
16
109
101
22
91
52
129
70
37
143
124
25
132
90
78
145
35
63
134
13
76
149
115
9
122
26
107
82
46
64
120
10
89
54
152
43
144
92
28
95
17
75
2
128
53
44
98
147
126
121
11
104
86
50
40
118
114
8
45
39
123
59
74
135
77
33
66
105
103
94
148
72
55
15
69
81
60
21
142
88
7
49
14
57
38
110
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.37
10 -0.51
11 0.12
12 0.09
13 0.54
14 -0.14
15 0.65
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.29
27 0.57
28 0.03
29 0.13
3 -0.57
30 -0.15
31 -0.15
32 -0.18
33 -0.15
34 -0.15
35 -0.14
36 0.38
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.52
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.06
6 -0.24
7 -0.63
8 -0.37
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 8 donor
6 11 14 17 19 22 23 rings
6 12 16 18 20 24 25 rings
6 28 29 30 31 33 34 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0017B57600000001

> <PUBCHEM_MMFF94_ENERGY>
126.7138

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
11607047 141 17984978457275438063
11607047 403 16981271340292512961
12156800 1 15983725405665939635
13383661 66 16463619607249597571
13782708 43 16988548135060274774
13911987 19 17676482831223441027
14931854 50 17967801743794843327
15183329 4 18333733490813407598
16994733 274 14996828894227875159
20775438 99 17548386646832462303
404807 14 18202846556193477513
42767 28 17240482507492846552
469060 322 18131078133845263567
484985 159 18131065983710168373
497634 4 17632857516504108002
508706 21 17458345221793651052
531348 171 18055917589551421370
6086070 43 16877660180713893426

> <PUBCHEM_SHAPE_MULTIPOLES>
696.33
17.12
4.49
2.71
33.24
5.15
1.14
-13.51
-7.97
-1.82
-0.85
-3.32
-1.16
-2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1501.639

> <PUBCHEM_SHAPE_VOLUME>
382.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$