40813
  -OEChem-04262415093D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.7547   -0.2174   -1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880   -0.1182    0.9740 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8745   -1.6792   -0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    1.4923   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    1.2232    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063   -0.0892    1.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -0.6905    0.2246 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2045    1.2217   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.2580   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.7474    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    0.7372   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    1.3685    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -0.3498   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -0.2050    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.1022   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.8925    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -0.8261   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    0.7214    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -1.9681    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.4164    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    2.1783   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.8294   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.2533    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    2.0256    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    2.2243    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -0.8828   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.5063   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    1.4011    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -1.6832   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.7805    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -3.0410    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -2.0488    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
40813

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
30
5
28
7
12
25
14
10
29
6
20
26
22
27
8
24
18
11
9
13
19
21
23
16
1
17
15
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.12
11 0.69
12 -0.15
13 -0.15
14 0.13
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.52
20 0.16
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 -0.73
5 -0.55
6 -0.62
7 0.91
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
6 10 12 13 14 16 17 rings
6 6 9 15 18 19 20 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>
3

> <PUBCHEM_CONFORMER_ID>
00009F6D00000003

> <PUBCHEM_MMFF94_ENERGY>
55.7705

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.801

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 13398622840391071056
11128504 68 16371014022046704124
11370993 144 17988089894201995845
11545043 162 18334287652356126613
11552529 35 17416678258139090559
117890 112 11743839162102455162
11796584 16 17897714363257036298
12236239 1 15936410022544742292
12507557 5 13830128412801676899
12596602 18 17917993914422660683
12616971 3 16917344861609791288
12670543 26 7925638821163137488
12670546 177 12468352475359465617
13288520 33 17749109998322878773
13668630 136 15574717988722633803
14123255 352 11167942459179691271
1420 363 18333452036482565752
14251751 18 18334859419840139166
14251757 5 14852186090467547177
14251764 18 17561361811936920111
14341114 176 18343022198507441552
14455015 7 18412262822385367052
14528608 73 12035449449740433906
15183329 4 9151184151000277420
15188451 53 18270678796683295103
15238133 3 14620796028743997056
15348495 7 18059572541878505131
15537594 2 17530680987951838211
15716309 27 18259985976417877778
15880784 105 18339645645943725489
17349148 13 16660364774903987585
17780758 139 18343867719276466657
17844677 252 18334296465660952549
1813 80 17603588556059823173
18222031 100 16805316721235220172
18769570 83 13254797932102002906
18927931 339 18113336406172821799
193927 3 17676493886590001441
200 152 14562526262909924741
20281389 69 12175621771865596750
20621476 21 18260276251867558907
21054139 6 16515682251897698546
21150785 3 16877672262293457662
21403212 168 18339652145036482881
21623969 137 18131071524085994670
22289505 5 7925916980667890070
2303208 19 18411700955038037190
23035841 295 17530966878207598313
23402539 116 15792008935433320076
23522609 53 18045533917223163868
23559900 14 18261663840052972717
26918003 58 18202563969220988137
270888 7 12247143878883961883
2767999 5 12247681560637016435
2838139 119 10087641485484535243
2916195 48 10591753290437833358
300161 21 12391514169803024540
351380 3 17313104168143985795
465052 167 18341612586752873230
5104073 3 17202463646057224026
5924683 9 17632009884125131647
602551 16 18040995180404248603
6328613 192 12750944573106445034
7226269 152 14333411155179725179
7495541 125 18335417985117546740
8863177 126 18411136965592143522

> <PUBCHEM_SHAPE_MULTIPOLES>
374.06
16.1
1.63
1.17
4.12
0.29
-0.03
6.73
-5.16
-0.79
0
-0.57
-0.06
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.708

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$