70503026
  -OEChem-05102419073D

 42 42  0     0  0  0  0  0  0999 V2000
    3.5956   -0.0606    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -0.1621   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.4747   -1.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -1.9401    1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    1.1516    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    1.3632   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    1.6504   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    0.0764   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0486    2.2909    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.3777    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    2.4676   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.4683    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    3.5843   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.2977   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.0551    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.2962   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -0.4699    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.7109   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.7288   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -1.2977    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    0.8746    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    2.0896    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    0.4329   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    1.6246   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    1.4212   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    2.3557   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.3845   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -0.8815   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    2.5023    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8939    1.5947    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -0.3591    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    0.5999    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    2.2250    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3256    2.6011   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    3.4201   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6463    3.4044   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118    4.0252   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108    4.3147   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.5900    2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -1.6625   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.1285    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -2.3604   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70503026

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
12 0.08
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.48
2 -0.43
20 0.72
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0433CA7200000001

> <PUBCHEM_MMFF94_ENERGY>
38.0597

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 143 17603855673747223813
10554248 39 18268413655862405998
11796584 16 9871208119283331728
12670543 26 17418383493367692302
12895837 130 18336550515910647093
13288520 33 10375883969359933978
14211702 104 8574446339284854912
14251752 14 18272091617663955102
14931854 50 17345749677848946753
15048467 5 18408603690943672092
15188451 53 9655577396418099680
15778101 99 18334860527999606770
190975 80 11891627848691897124
20281389 69 18409729582118279032
20526848 3 18335140877616329748
20567600 247 12175633854257635772
20621476 66 18409731750755308664
21054139 6 11671789265010412652
21637258 2 11600007631089399860
23402655 69 17489016055927356763
270888 7 18337107865738332629
2838139 119 18270668801735007017
316301 35 8717953480102689357
465052 167 10737296726964668392
5104073 3 17385438830385263250
5718773 13 9223219746311316709
59682541 35 12396300391981051396
59682541 52 16629966508253709924
6327066 14 18411415073525445477
636775 72 18193554704615297432
7495541 125 8070020082342031430
76465 3 9439399142447350415
7808743 9 18408317766354728953

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
17.67
3.18
1.09
10.95
1.99
0.06
24.02
-2.39
-3.92
-0.91
0.11
-0.36
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.377

> <PUBCHEM_SHAPE_VOLUME>
228.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$