21561812
  -OEChem-04262411403D

 35 37  0     0  0  0  0  0  0999 V2000
   -4.9904   -0.6778    0.0248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.8037   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -0.5688   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -2.0319    0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    0.4707    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.2460    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.8758   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -0.2452    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.7358   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.4919    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    1.1222    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -0.1053    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    2.1036   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.4733    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -1.5944    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    2.2246   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.3360    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    0.4701    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -0.6997   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -0.4315    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.6015   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -1.4673   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.9651    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    3.0006   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -2.3484    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -2.5642    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    3.1865   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.1745    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446    2.3813   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    1.2724    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.8155   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567   -0.3272    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -2.4050   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   -2.1687   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -0.6484   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  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>
21561812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
10
6
7
5
8
11
2
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.49
10 -0.01
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.45
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.65
5 -0.65
6 -0.6
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
6 17 18 19 20 21 22 rings
6 7 8 11 12 13 16 rings
6 7 8 9 10 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>
19

> <PUBCHEM_CONFORMER_ID>
014901D400000001

> <PUBCHEM_MMFF94_ENERGY>
75.5255

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272075125416781154
12011746 2 18187075161968647583
12166972 35 17385448738700540156
12236239 1 14117517649398827490
12516196 113 18131069346737886216
12555020 224 18336820979123960663
12596602 18 15410891881750563422
13288520 33 18409449180630236461
13402501 40 18413110546156720782
13533116 47 17918275372572702448
13583140 156 15338835305155297355
13685833 64 18410860988015101931
13862211 1 18335136505349814771
14251752 14 17313093133908824127
14386348 63 18342740698383042438
14528608 73 11097856315239129096
14790565 3 17258502141378311673
15042514 8 18190465046622878771
15099037 51 18335139821170055667
15183329 4 18259982656413640690
15196674 1 18409168835150985296
15352361 1 18411140238488630542
17492 89 17978510063858785403
1813 80 17821449071337326388
19141452 34 18202282541193648654
200 152 17775002388269386208
20374829 77 18408041814500063690
20403669 9 18411704270863702142
20645477 70 17988647363893458638
21130935 74 18131071541150157002
21236236 1 18411982421377730009
21267235 1 18334863826402705931
21279426 13 18265895748374888756
21623969 137 17775287149513549478
21682296 61 18342747290530620615
21781051 124 17532110430594162523
22079108 93 8934998153229867330
2215653 11 18411415120205349310
22224240 67 17632004339517277586
23198884 109 14779546777041559503
23402539 116 18342173367236107077
23522609 53 18121251806934290173
23536379 177 17561084691803944067
23559900 14 18336824315902099480
239999 70 18413390930765379214
2871803 45 18334858299534286786
3004659 81 18114185237929186572
335352 9 18407759244823644485
3383291 50 18334577992377991315
4340502 62 15195571212383967276
465052 167 18272657861440827790
5104073 3 18267592475627433641
559249 180 18260824848277120978
59682541 35 18201428204660367122
59755656 215 18261107444203697295
6138700 20 18408042887920576098
8988823 20 17561079241975813704
9709674 26 18336549434121720090

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
14.78
2.05
0.91
5.75
0.38
-0.16
-6.76
-0.66
-0.48
-0.14
0.04
-0.18
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.733

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$