70192797
  -OEChem-04242403543D

 40 42  0     0  0  0  0  0  0999 V2000
    4.1073   -0.5038   -2.0305 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -2.5140   -1.3133 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.9365   -1.1287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055   -0.4197   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.0491   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -0.8957    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -0.6139    0.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.2703    0.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -2.0344    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -1.1458    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.0961    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.3164    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    1.1496   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.2465   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.9877   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.8041    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.5053    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.1741    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    0.3450    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.7839    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    1.4633    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    2.9024    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    2.7421    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297   -1.7190    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927    2.2249   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -1.1957   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -2.3048    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    2.1238   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -3.1697    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.4848    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    1.9569    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    1.3543   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    3.8977    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    3.6126    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224   -2.4691   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -1.9979    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -1.6749   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    3.1056   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    1.3550   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    2.3903   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70192797

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
11 0.31
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.72
17 0.1
18 0.16
19 0.08
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
26 1.3
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.36
6 -0.36
7 -0.6
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 9 acceptor
4 7 8 9 16 cation
6 10 11 12 13 14 15 rings
6 17 19 20 21 22 23 rings
6 8 9 10 11 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F0E9D00000001

> <PUBCHEM_MMFF94_ENERGY>
109.1316

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187918461375319889
10591671 39 17676207992250484547
10670039 82 17676206844660598485
12390115 104 18262801762248308673
12403259 415 18261107470263566953
12616971 3 16343702140750001709
12916748 109 18260263092408952257
13533116 47 17917715741985377224
13544592 145 18409451392759842616
14251757 17 18411419509994358880
15081414 286 18340209695156573784
15183329 4 18271248226818725873
15196674 1 18334849533163319857
17349148 13 15482676788003248684
17844677 252 18412267237659454137
1813 80 14045743750667001859
20645477 70 17989213659367751990
21033648 29 18262222409303497049
21279426 13 18411132503015679781
22061861 79 18059856160038524111
221357 26 18413671322318496832
22289505 5 18413389852444011248
22393880 68 18335130973732474841
23559900 14 18343017800851041536
2747138 104 17895484734623404043
3004659 81 18408887335126800296
3298306 158 18411135792691863134
34797466 226 18341613762977709273
46194498 28 18341899636006134604
495365 180 17702655717838224928
5104073 3 17968366859018476233
5281201 14 18342178886026489336
53794403 172 17897449625256890221
59682541 52 18201434757498507519
59755656 215 18334853905767068015
633830 44 18337940255810976285
7399639 24 17335613597678671402
90127 26 18187367648914802241
9709674 26 18267306615373042634

> <PUBCHEM_SHAPE_MULTIPOLES>
480.7
14.94
2.86
1.32
4.75
0.94
0.68
-0.44
5.6
-0.8
0.2
-0.73
0.06
3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.123

> <PUBCHEM_SHAPE_VOLUME>
262.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$