64471145
  -OEChem-05062407373D

 34 34  0     1  0  0  0  0  0999 V2000
    0.6536   -0.3277    0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    2.4056   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.1416    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.2846   -1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    0.7144    0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.1589    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0626    0.9341   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.2367    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.0759   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.6900    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    0.2885    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -0.0811   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -2.0383    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -1.4293   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -2.4078   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    0.9390   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -2.2432   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.3213   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    1.7624    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.9719   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    1.3938    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.3258    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    2.0871    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    2.5971   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.3407    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.8045    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -1.7363   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -3.4575   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -3.1486    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -2.0915   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -2.3662   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    2.2581   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    2.9745    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    2.7389   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64471145

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 0.42
17 0.28
18 0.06
2 -0.68
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.43
4 -0.57
5 -0.57
6 0.34
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03D7C06900000004

> <PUBCHEM_MMFF94_ENERGY>
51.3188

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340483486203832009
10616163 171 18267870656079657278
10922523 26 18412543240552274543
11405975 8 18272370888388935619
116883 192 18198348342987482236
12173636 292 18410282628035306423
12500047 106 18412261770097423454
12932764 1 17416406678260198402
13296908 3 18201158874685331738
13544592 145 18342176627058106598
13583140 156 17631441439937425162
14178342 30 18192414489038424066
14866123 147 17047964352119616666
15099037 51 18339643321881394063
15442244 35 18410292484679230402
17492 89 18338234976283127387
18186145 218 18201722859694229545
200 152 15769781242736377417
20510252 161 18268148837227350107
20645477 56 18410851109732778433
20645477 70 17346884472416125220
21524375 3 18411698747593736259
22943178 12 18058728142628492882
23402655 69 18409735071065416660
23557571 272 18198354029381867823
23559900 14 18272086111125647624
2838139 119 16373498863356021751
3004659 81 18189624848230774806
3545911 37 18413389860353230072
4214541 1 18411138056254880039
474 4 16589998380253289796
495365 180 17560506374594726738
5104073 3 18411136965275503323
5161694 15 18131355219265099260
543358 83 18410862027650407886
58051976 100 18411422838383048983
633830 44 17530965786805974067
6430166 295 18336541634070811249
74978 22 18411420639364795192
7832392 63 18336263534833069116
93112 12 18411703222379810076
9709674 26 18338800138302597922

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
9.39
2.59
0.92
1.08
0.46
0.18
-1.76
-1.36
0.19
-0.22
-0.79
-0.3
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.245

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$