222528
  -OEChem-06042102403D

 68 71  0     1  0  0  0  0  0999 V2000
   -0.1436   -1.8775   -0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -1.3786   -2.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -0.9715    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    1.0617    0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.0839    0.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0138    1.0334   -0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3080    1.2189    0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9962   -0.1746    0.4080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3876   -0.0593    1.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1965    0.1908   -0.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3382   -1.3063    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0302   -1.2205    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.9710    0.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8618    2.2653   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    2.2114   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.6989   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    2.3273    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.4203    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    0.5715    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.3694   -0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7968    0.4347   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.4013    2.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -1.9361   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.9132   -0.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6199   -0.1495   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.8491    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9757   -0.7470   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -0.0974    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.5959   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    1.6433    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.5396   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.3250   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -2.0127    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -2.2105    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713   -0.9997    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.1562    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    2.8176   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    2.9578    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    3.2051   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    1.9143   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    2.2294   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.8505   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    2.9950   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    2.8182    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -2.1862    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -1.3060    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    1.5234    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.1535    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.7175    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.1641    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.3448   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    1.1551   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    1.3326    2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.3565    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.5705    3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -2.8729   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -2.1942   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311   -0.7863   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -2.7534   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    0.9219   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -0.5996   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -2.4108   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -1.9683    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -2.3494    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -2.2348   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889   -0.5541   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.8321   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6780   -0.5578    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 59  1  0  0  0  0
  2 24  1  0  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 68  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222528

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
11 0.28
2 -0.68
24 0.28
27 0.06
28 0.66
3 -0.65
4 -0.57
59 0.4
65 0.4
68 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 28 anion
5 5 6 10 14 16 rings
6 5 6 7 8 11 12 rings
6 7 8 9 13 15 17 rings
6 9 13 18 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0003654000000001

> <PUBCHEM_MMFF94_ENERGY>
95.8993

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.081

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676490518850591904
10906281 52 18187657881730430723
11488393 25 17985266270548108055
11578080 2 17414700262284245104
11796584 16 16558470889222072694
11961588 58 16009039388636281260
11963148 33 18040425612429445195
12166972 35 18272654553984064385
12236239 1 18131632305365527489
12422481 6 18343298159257639543
12778500 126 16702029638599440203
12788726 201 17895464839538985553
13224815 77 17894623747756273384
13533116 47 17632295687969459408
13782708 43 17632289103816672567
14955137 171 18334864969613255173
15131766 46 15121508199194373712
15142383 8 15554446271324143552
15183329 4 18411414012631249223
15475509 8 18340217301305485557
15840311 113 18343866645767368081
17349148 13 18060138747258835381
18335252 98 14923953344853349937
19319366 153 17022894649614432482
21150785 3 15357702998140259751
21267235 1 18261110755380441210
21279426 13 18334284345679715109
21641784 216 17313385574021880269
21781051 124 17603312561240232506
21859007 373 13757804650755271195
221357 26 18408322168653951020
23081809 10 17275099579005896933
23522609 53 17970935309037755141
23559900 14 18337951298414714788
23569914 152 17328547676629607167
23569943 247 17987237729430794847
3004659 81 18272932726193720758
34797466 226 18409731794005532500
350125 39 18410292476047487501
4093350 32 17846501456766469068
4340502 62 15647043885083307016
46194498 28 18413953889044965740
465052 167 18334012791528617067
5104073 3 18262220136833209680
59755656 215 18130509639131585943

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
14.95
2.16
1.57
17.03
0.54
-0.32
-4.24
1.61
-1.31
0.32
-1.32
-0.21
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.491

> <PUBCHEM_SHAPE_VOLUME>
310.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
