49778664
  -OEChem-04242421123D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.6859    0.7507    0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.9920   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    2.4253   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.5817   -0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.1139    0.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    1.6778    0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -0.8466    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.4209    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.5894    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -1.5756    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.6600    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.1810   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.3535    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -2.8952   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -3.1952   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.2579    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -0.0640   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.7204    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.3210    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    1.2628   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    0.1937   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    3.3429   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -2.4472   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    2.4311    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -3.7160   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -4.2314   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.9538   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.5256    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    0.8294    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574   -0.5543    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    0.4451    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    0.7700   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    1.5498   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754    1.0080   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    0.0107    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.7154   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348    2.8875   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991    3.6753   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    4.2134   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778664

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
48
32
34
47
17
14
27
18
25
6
51
41
44
24
16
22
43
39
21
3
5
31
2
45
50
26
12
9
42
19
46
13
15
23
10
28
33
11
49
4
30
8
40
38
35
29
36
37
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 0.09
12 -0.15
13 -0.01
14 -0.15
15 -0.15
16 0.54
17 -0.3
18 0.14
19 0.3
2 -0.57
20 0.28
21 0.26
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.56
31 0.37
4 0.31
5 -0.73
6 -0.71
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 13 rings
5 4 6 11 17 18 rings
6 7 9 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02F78FE800000001

> <PUBCHEM_MMFF94_ENERGY>
38.4801

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17546727513650803183
12236239 1 17894914074982217476
12293681 160 17989488485392119953
12403259 226 17769090486462602443
12403259 415 18200875179184292104
12422481 6 17531246093525369420
12769317 202 18271517598672918729
13140716 1 17758962914713114059
13544592 145 18200610150191200254
14466204 15 18410567392498465240
14713325 29 18334860567219113923
14790565 3 18336270132129955508
15042514 8 17907302400878262843
15196674 1 18341615953395517810
1601671 61 18333732403416139188
19784866 170 18334017172579719473
200 152 16845021212060339362
21033648 29 18341322366342377984
21236236 1 18341894142753622751
21267235 1 18268721691133360058
21279426 13 18342183211448998830
21859007 373 18337376159729846536
22182313 1 18268453319943646511
22393880 68 18201711864778437775
23402539 116 18201719587192777116
23559900 14 18059861722833776552
266924 87 18126290739785256320
293599 30 18411704287457891962
335352 9 18413393146678302030
350125 39 18264206916359235818
38695281 34 18060704978620772486
5104073 3 18411139155793441162
5283173 99 18341893026046522360
5385378 56 18268442247855054795
53917941 68 18200016447760171487
56616090 46 18410862066210317686
59755656 215 18340775836723434758
7226269 152 18130792269723349368
9709674 26 17911805975146656110
9862522 239 18334845117947268053

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
11.98
3.36
0.81
5.49
0.67
0.02
-9.28
1.2
-3.27
0.67
-0.27
-0.27
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.715

> <PUBCHEM_SHAPE_VOLUME>
233.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$