70551838
  -OEChem-05052419223D

 35 35  0     0  0  0  0  0  0999 V2000
    4.0577    0.7347   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.6399    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    1.5618    0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.7447    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -0.6911   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -1.5171   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.4487    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    0.6867    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.0451   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -1.2859    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.5887   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.0062   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -1.2346    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -0.5331   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    0.6835    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    2.0092   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    0.7671    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.4951   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.9680   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657   -1.6968   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.4986    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.9441    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -1.4402    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.4309   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -1.8001    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    0.5156   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -1.6999    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -1.4313   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -0.5278   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    1.9061   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    2.3276    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    2.7497   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.0924    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658    1.6835    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    0.7846   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70551838

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 0.2
15 0.45
16 0.28
17 0.06
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.2
5 -0.14
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0434891E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.6292

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 16878514547944903577
11132069 177 16950281814936124823
11543360 7 17846491573841090367
11769659 78 10737289052042661531
12633257 1 17822558521403439048
12670543 26 13901920977087000577
12916748 109 18412550886248007291
13140716 1 16951420998976048893
13675066 3 15936681605948220911
13760787 19 17632855343567316999
14178342 30 17386292119774764762
14252887 29 16081367427784533114
14289901 80 18202842171454016991
14445660 50 18113898294615329443
14993402 34 16272213010902226139
15209294 21 18260546753202340745
15342168 16 18187650257514946116
16752209 62 14476972146514125823
16945 1 18191291706855974847
17834072 33 18272644675906988367
1813 80 17201096781658895262
18186145 218 18334290938121944887
19026448 5 18272078397106252495
19784866 170 17458344173779088356
19862831 5 15410896279337800719
19868273 293 16774070795723595607
20112054 13 17967253087840456429
20645476 183 17131546245049591399
20645477 70 17917717850872861782
212847 35 18413103935790309929
21503847 285 18339365158282121140
21637258 2 11025795448763409497
21652331 79 18411136918474142657
22485316 2 11458436743058815755
22854114 59 17894351060329928191
23402539 116 18060127710179224637
23402655 69 18131351924951317180
23557571 272 18265341792326149867
23559900 14 17845936225663687670
25 1 18340483465229979928
26918003 58 12468627352796878741
2748010 2 16662594481406376695
296302 2 18408604785712050183
4047638 21 18408325466872375011
449060 50 18186519925264903925
474 4 18334295413393581597
5104073 3 18040431113738199499
633830 44 18340485569611292839
7364860 26 18114452376152738634
8272917 22 18130793317379033822
90127 26 18335995159944298833

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.64
1.77
1.14
6.49
0.36
0.11
5.3
-0.65
-1.56
-0.35
-0.23
-0.28
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.112

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$