9585109
  -OEChem-06191310003D

 36 38  0     0  0  0  0  0  0999 V2000
    6.9926    2.1574    0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    0.6724    0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -1.0207    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861   -1.3056   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.3163    0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -1.8753   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.0531   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    0.0620   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.2284   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -1.1178    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    1.2329   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.1134    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.0487   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989    0.0756    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -0.8568   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    0.0666   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999    1.2511   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922   -1.0951    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022   -0.0030    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942    1.2558   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0866   -1.0904    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7876    0.0850    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    0.0707   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883    0.9021    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    2.1489   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -2.0480    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    2.1569   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.0338    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    1.0118   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738    2.1719   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601   -2.0195    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6402    2.1710   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6266   -2.0020    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8733    0.0888    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   -1.8570   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.7614    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 36  1  0  0  0  0
  2 24  2  0  0  0  0
  3 13  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 16 23  3  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9585109

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.3
14 0.07
15 0.64
16 -0.07
17 -0.15
18 -0.15
19 0.1
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.07
24 0.81
25 0.15
26 0.15
27 0.15
28 0.15
29 0.06
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.27
36 0.5
4 0.3
5 -0.57
6 -0.71
7 0.09
8 0.07
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 2 24 anion
4 3 5 6 15 cation
5 4 5 6 15 19 rings
6 14 17 18 20 21 22 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
009241D500000001

> <PUBCHEM_MMFF94_ENERGY>
46.1609

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187363242489092922
10050765 1 17972888235130134671
10299344 5 17704070698496760223
106641 1 18411982485680491435
11315181 36 18202004318640954145
11638347 137 16878217594375199802
12091667 2 17632574934549162029
12516196 113 18410293601196894341
12838862 33 18041547109883038307
13533116 47 13973694875581379556
13885169 127 18334576811793980501
14251764 18 18260548931082939423
14251764 46 14418132915503402264
14617042 71 18059009618529299144
14849402 71 18130227159322848281
14933364 13 18412825776718210129
15183329 4 15863791686393429819
15461852 350 16845283961396241589
15510794 2 18335706035636667410
15840311 113 18335143124918129500
15849732 13 18411138039386345167
16120349 18 18411978104550638068
17093844 174 18040718057405652401
18006028 8 18131349692164675609
18335252 98 18411139125912986646
18681886 176 18410849989331513003
19841028 212 17677045738148237450
21150785 3 18411138043417490091
21267235 1 18260835900103491355
21792934 111 18410002214016114928
22224240 67 18040152920248553059
232437 2 18335421257961708474
249057 3 16128649782174882369
335352 9 18408323306999548223
33684 2 18334012787254579946
34797466 226 17775008990541624716
4073 2 18187368778317491499
4325135 7 18343302570194333516
444735 82 18335422404697507940
4463277 17 18409166593420383605
5283156 175 12829203369263263228
5758199 1 18040998427900723459
59682541 35 18260268576818549097
67123 10 18412544323480015079
8209 1 18410856559650345583

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
29.7
1.53
0.65
1.57
0.1
0
3.92
-2.31
-0.9
-0.02
0.01
0.02
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.76

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$