6024
  -OEChem-11151304073D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.6675    1.8769   -1.5054 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -0.3938   -0.7022 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.2220    2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    0.1451   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -1.1381    2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.2045    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -2.4701    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -1.6078   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    0.6064    0.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.7317   -0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    1.9474    0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9566    1.8977    0.8387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5181    0.5707    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.1917    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.0853   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    1.2372   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -0.7049   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.3942    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -1.4044    1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262    1.2597   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.1460   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -0.4339   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.2998   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -2.4379   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -2.0881   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2594    0.5817   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.6822    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    2.6966    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    2.0625   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.9084   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.8658   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -1.1178   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.5445   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    2.0063   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    1.4842   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -1.9231    3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -1.3457   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -3.4610   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -2.7465   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1094    1.3869   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2710    0.9764    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2237    0.1066   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6024

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
7
21
16
38
27
37
36
19
48
35
29
50
42
46
49
11
43
9
8
52
47
34
40
31
20
25
45
41
4
23
44
10
6
28
24
17
26
3
18
30
13
33
32
14
22
5
53
51
15
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 -0.65
11 0.44
12 0.28
13 0.58
14 0.12
15 -0.28
16 0.37
17 0.42
18 0.57
19 0.71
2 -0.08
20 0.24
21 -0.14
22 0.66
23 -0.15
24 -0.15
25 -0.11
26 0.06
3 -0.57
31 0.37
36 0.5
37 0.15
38 0.15
39 0.15
4 -0.43
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 7 19 anion
4 9 11 12 13 rings
5 2 21 23 24 25 rings
6 1 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000178800000001

> <PUBCHEM_MMFF94_ENERGY>
58.1576

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.063

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16370720375507340412
10674148 151 18409163281710974393
12596602 18 15698002921037744210
12892183 10 12823029573230188412
12954195 1 18337950078839792541
13533116 47 17632855364910024536
13617811 41 17312818269282493069
14251764 75 11026671738304454454
14910302 57 18335695053278216980
14931854 50 18189343381590739374
15064986 266 18189353298522201324
15183329 4 18343019974062275437
15188451 53 15769777931511771110
15342168 16 12540695924876768712
15475509 8 18260268525759418309
15575132 122 15502643872309502487
19784866 240 17632861923208910831
20567600 234 8934993785369485655
20567600 247 17917704734337995967
21307412 95 18334869311071259190
21344244 181 18335703853519078531
21641784 216 16515955978780242789
21781051 124 17313109656975190171
2215653 11 18408605872275440110
22849339 104 17458352991073212667
23559900 14 18187369878387995908
23569943 247 18341050697240370347
2838139 119 12324241702288716966
3004659 81 18408884036402064812
3729539 64 18338234864756188159
3886686 26 14257458940663735366
4098825 35 18412261709757320324
439807 62 18340768152573404598
463206 1 18201716301654059518
474 4 13045940196916634320
563151 40 18045223743965798133
58260988 647 18343869904882180407
6608658 132 15936403399647319565

> <PUBCHEM_SHAPE_MULTIPOLES>
497.59
16.25
2.36
1.81
3.93
0.43
0.85
8.12
-8.97
-1.72
-0.11
0.58
0.2
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.976

> <PUBCHEM_SHAPE_VOLUME>
284.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$