55963500
  -OEChem-05102418273D

 59 62  0     0  0  0  0  0  0999 V2000
    5.7014    0.8467    0.3762 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -4.2245    1.0594 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312    0.9468   -1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    3.8880   -1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -3.8054   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    2.3859   -0.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    1.3362   -0.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    2.2636    1.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -0.0673   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.9193   -2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    0.0842   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    2.3468   -2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    1.5382    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.0835   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    3.1768   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -0.8307   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    3.1763    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.3946    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -2.1245   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    2.2849    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    4.1057    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -2.9822    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -1.2524    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -2.5461    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    4.1150    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    3.1816    2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.0365   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.4474   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.7709    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.7385   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -2.0620    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -2.5457   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -4.7787    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -6.1450   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.0689   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.5993   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.9009   -3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.5062    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.3075   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    2.9860   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    2.7705   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    1.9328    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.5852    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -2.5079   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    4.8267    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -0.9126    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    1.7330   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -3.2141    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    4.8301    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    3.1470    3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    0.1716   -2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.4195    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -2.1101   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6483    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -4.5894    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -4.7697    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -6.3872   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -6.1656   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -6.9190    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  7 47  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55963500

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
12 0.3
13 0.3
14 0.42
15 0.54
16 0.09
17 0.09
18 0.19
19 -0.15
2 -0.19
20 0.41
21 -0.15
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 0.1
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 0.28
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.66
7 -0.6
8 -0.62
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 acceptor
6 16 18 19 22 23 24 rings
6 27 28 29 30 31 32 rings
6 6 9 10 11 12 13 rings
6 8 17 20 21 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0355EF6C00000001

> <PUBCHEM_MMFF94_ENERGY>
110.889

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18130239146960952537
10622 236 18259701198627712594
10842051 180 18123457539630014764
10928967 22 17681278750757055138
114674 6 17188983852538292737
11534866 41 16613644653873277035
11552529 35 18268708321031692368
12422481 6 17539993683661608720
12977781 61 18046311302045728540
14950920 106 18055904395580394576
15250474 111 18335140835183309610
15320291 9 18262233322499534682
19315092 285 18120378919465962351
20775530 9 18270125750502010557
4017518 198 17470718910445458670
42626532 9 16914564085508380012
463206 1 18264210390592951691
50080093 196 18114182978176061850
59025328 239 17386000728061141052
613672 6 18131355249799642375
6609424 69 13583587569957026119
6697151 62 17843674707377637559
6700243 42 16375198918834641407
86090 222 16394108478358262883

> <PUBCHEM_SHAPE_MULTIPOLES>
652.61
12.54
7.5
2.18
10.53
5.21
-0.03
15.82
-2.86
-10.49
-3.05
0.2
-2.1
-4.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.206

> <PUBCHEM_SHAPE_VOLUME>
355.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$