53481011
  -OEChem-03232317273D

 57 60  0     1  0  0  0  0  0999 V2000
   -0.0208    1.9008   -1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -0.2539    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    0.4653    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    1.5860   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    2.1471    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.5620   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6201   -1.6238   -0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7726   -1.0504   -0.9414 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2155    0.1106   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6704    0.6547   -0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2460    0.6051    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.3989    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1137    1.1967    0.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6873   -2.4195    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -2.1726   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -2.3543    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.0508   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -0.5258   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -1.6575   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.5770    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    1.4565   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -0.5754    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    1.8569    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   -0.5836    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.5640    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -0.1867    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.2945   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -2.3158   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.6560   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.3221    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    0.2675    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    1.4058    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -2.0301   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    1.9351    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -1.9930    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -3.4575    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -2.9587   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -2.6413    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -3.3479    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -2.0454    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.7658   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    0.3150   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.8480   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -2.4915   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -1.3100   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.5340    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.1086    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.6104   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    0.9483   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    2.4541   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    2.4280    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    2.4398    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    2.5909   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -1.4427    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -0.6285   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.6123    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217    2.5534   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 53  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 27  1  0  0  0  0
  4 57  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 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
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481011

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.14
12 0.06
13 0.28
18 -0.28
19 0.14
2 -0.57
22 0.45
23 0.06
24 -0.14
25 0.49
26 0.12
27 0.66
3 -0.57
4 -0.65
5 -0.57
53 0.4
54 0.15
57 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 26 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 27 anion
5 6 7 12 14 16 rings
6 10 18 20 23 24 25 rings
6 6 7 8 9 11 13 rings
6 8 9 10 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
25

> <PUBCHEM_CONFORMER_ID>
03300E3300000001

> <PUBCHEM_MMFF94_ENERGY>
79.3831

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.414

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335986466434749792
10906281 52 18410303527272471604
11089746 13 17632573851046590369
11405975 8 17822577212752613560
11961588 58 13470397907855304534
12035758 1 18186811266388252369
12422481 6 18333447660080105604
12633257 1 17749668588267381206
13140716 1 18266458905061837338
13224815 77 18270406117377288702
13402501 40 18413386527384911240
13583140 156 17775285023304193059
13675066 3 18411146860969602283
14178342 30 18195814187402359966
14466204 15 18334293141635619297
15142383 8 16153697704974775844
15238133 3 17822016410504419030
15375358 24 18413112778990945475
15788980 27 17676769867623078050
1813 80 16732983146074506038
20157964 124 18060138709020945687
20511986 3 17489289893824649918
20715895 44 18409166576214478429
21033648 29 18261405420945503609
21150785 3 16773505638668635149
21279426 13 18267026050971440815
21421861 104 17822280242188319682
21452121 103 18342457015360852298
21859007 373 18041830697630543085
22182313 1 18336263423379996532
23402539 116 18409441514066108055
23559900 14 18264225646453723078
2838139 119 18201718406488733969
335352 9 18272370850499134134
34934 24 18201433670951207911
350125 39 18412549795495418124
3680242 22 18114182982428090042
4093350 32 17632018521071800325
4340502 62 18408327657738076219
474 4 17989208183152756218
495365 180 17846494833536631946
5104073 3 17750238165302807352
5385378 56 18115872889472456747
56616090 46 18334014986483849691
59755656 215 18341899546191662102
6004065 56 18129932494669882213
7226269 152 18412544314352433033
9981440 41 18187652367303633859

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
12.46
2.39
1.47
1.74
0.39
-0.04
-5.86
3.23
0.52
-0.01
-0.15
0.04
1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.686

> <PUBCHEM_SHAPE_VOLUME>
287.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$