7050
  -OEChem-10091910533D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.7730   -1.5157    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -2.1725    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.1906   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.1495   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631    0.8296   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -1.5631    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    0.8414   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.4756    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -0.8343    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    1.4735   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.8178   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.1285   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    1.4591    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -2.3267   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    0.1194    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    2.5345   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -1.2749    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.3610   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.5837   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -1.5653    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -2.0915    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -1.8839    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    2.2916   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    2.8623   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    1.9747    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.7034    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    2.1899    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -2.3949   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.8402   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -3.3447   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    0.2952    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    2.9190   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    3.1950    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663    2.5985   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7050

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 -0.15
12 -0.17
15 -0.14
16 0.14
17 0.71
2 -0.57
22 0.15
23 0.15
24 0.15
3 -0.84
31 0.15
4 0.1
5 0.37
6 0.37
7 0.03
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 1 7 8 12 15 17 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001B8A00000003

> <PUBCHEM_MMFF94_ENERGY>
60.1063

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696556654123496
10616163 171 18410859875507847902
10922523 26 18411983537620450990
10967382 1 17976262657648223365
11132069 177 18333729100401561685
11405975 8 18339923693230604682
11806522 49 18262516030114715915
12032990 46 18410017615135633983
12507560 40 18342173362925101032
12553582 1 18121507009722080215
13140716 1 18337948970352491090
13214271 11 18412254060515154188
13296908 3 18409168788048568462
13544592 145 18124035633141535284
13675066 3 18334300837968834065
14178342 30 18334002891998167768
14252887 29 18339652234160170498
14289901 80 18334018306451261144
14866123 147 16255613327887667922
15196674 1 18409448063769778531
15219456 202 18342174445156645910
15442244 35 18336265626608593368
15536298 74 18411982434156636550
16945 1 18264776647438283117
17492 89 18409731754987433722
17804303 29 18194969543528577118
18186145 218 18114743707540803620
19591789 44 16324015041214760392
200 152 18059285561413097327
20281475 54 18335425664054640420
20510252 161 18413389839036603969
20645477 56 18335420128068999909
20645477 70 17846213298567380382
20871998 22 18410581707508106086
21267235 1 18335993003454290066
21501502 16 18334867150992482925
21501925 9 18262795293146410888
221490 88 18340212908055296278
22943178 12 18341047437063812414
2334 1 18408605867969903726
23402539 116 18339071722465218983
23463225 33 18335422361187678164
23557571 272 18410864265249033700
23559900 14 18268425746812073742
2748010 2 18409730634010648622
335352 9 18049159973363337500
4214541 1 18409729517461719176
495365 180 17702363097189018608
5104073 3 18411136905082345810
7364860 26 18122066665335482012
8809292 202 18335990748633213987
9709674 26 18341331089541722902

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
8.03
2.58
0.79
1.94
0.26
0
0.8
-0.63
-0.49
0.19
0.51
0.02
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.025

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$