5288574
  -OEChem-04262403013D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.3808    1.9757    0.2752 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -2.3361   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -1.3391   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -1.7292    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.3849    0.9721 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6228    2.0450   -1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.6613    0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    1.2276    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.3811    0.6726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6613   -0.2308   -0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5373    0.0970   -0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2017   -1.2921   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    1.9091   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    1.4105    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -1.1754   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.4163    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -1.5466   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    1.2961   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.4691    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.3361   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.1137   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.7313    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    2.9778   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.8127   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    1.4651   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    0.9402    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    2.4732    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.9803    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -2.4549    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.2028    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.8090    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5460   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.8122   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5134   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -3.1901   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -1.9555   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5288574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.33
11 -0.11
12 0.28
15 0.66
18 0.91
2 -0.68
22 0.36
3 -0.65
35 0.4
36 0.5
4 -0.57
5 -0.9
6 -0.9
7 -0.9
8 0.23
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 12 16 17 hydrophobe
3 3 4 15 anion
3 5 6 18 anion
3 8 13 14 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050B27E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.472

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.09

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18410016507150077644
10922523 26 18262519174020525989
12553582 1 18123193398607956554
12932764 1 18114188475453689528
13140716 1 18339924818269384737
13296908 3 17989203716091349710
13380535 21 18340219526225255649
14115302 16 17987519212737989561
14178342 30 18198614432832676378
14223421 5 18411138086182520529
14614273 12 18334849541747843165
14965852 173 18341055103364183858
15279308 100 18118400644359854772
16945 1 18124313800756148352
18186145 218 18335423426276296424
20525323 117 18342454876419438937
20645477 70 18342170090113023399
21069387 34 16772090441884803373
21501502 16 18411983554868917769
21524375 3 18119815965639962548
2255824 54 18260556610605998186
22802520 49 18340771446633894049
23184049 29 18338231566294456384
2334 1 18411138064707710121
23419403 2 16544052735733682808
23552423 10 18408043987436939416
23557571 272 18272356573157378089
23559900 14 18127683834709451018
23598291 2 18341061713292693293
2748010 2 18411698781278117940
2871803 45 18338232768885539719
3082319 5 18411139138507562981
312423 11 18411428314445252079
3248919 1 17988072297051227049
58051976 100 18339085887093183855
58051976 378 18265331892489355460
7364860 26 18273216366076671656
74978 22 18265333915091994961
7832392 63 18264774267979253164
9709674 26 18410851062234962919

> <PUBCHEM_SHAPE_MULTIPOLES>
339.95
6.16
2.57
1.24
0.16
0.06
0
-1.1
0.56
-0.01
0.26
0.06
0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.85

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$