201111
  -OEChem-06192615443D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.3859   -1.5086    1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -1.0706   -0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    2.2044    0.1959 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4429    0.2174   -0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -0.4524   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.3874    0.4851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1759   -0.0977    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    2.0889   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    0.2177   -0.3056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4695    1.4747    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    1.1898   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.9343    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.2010   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -0.5986   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.8080   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.4294   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    3.4933    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -0.6602    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.3270    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -2.2071    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -2.9471    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    0.0518   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1201   -1.2353    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    0.5648   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    1.3112   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729   -0.5852    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    0.0023   -2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.3498    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    3.0091    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.3604   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.4912   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436    2.1194    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.2174    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.6151   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    2.3696   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    4.0585    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    4.1270    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    3.3723    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.9480    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -2.7232    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -4.0319    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -1.3672   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623   -2.2305    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    0.9257   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.4426   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    1.8474   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    1.0484   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.9459    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582   -0.4755    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1554    0.4112    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6100   -1.1949    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953   -0.4028   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.8083   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    0.7835   -3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
201111

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
10
13
11
2
7
14
12
6
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.27
11 -0.18
12 0.03
14 -0.29
15 -0.15
16 -0.3
17 0.27
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.52
23 0.3
24 0.3
25 0.06
3 -0.81
34 0.15
35 0.15
39 0.15
4 0.29
40 0.15
41 0.15
5 -0.66
6 0.41
7 -0.17
8 0.18
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
5 4 11 13 15 16 rings
6 12 13 15 19 20 21 rings
6 3 6 7 9 10 14 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0003119700000001

> <PUBCHEM_MMFF94_ENERGY>
69.0956

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18195249906245797632
10366900 7 18343297063550219346
10447042 23 18410284792371951278
10835480 77 18260259725307832957
1100329 8 18268148849795870346
11135926 11 18411132532837747687
11578080 2 17170103738756012766
11719270 70 18408315584622528274
11963148 33 18335977661853137010
12166972 35 17967536804226210885
12236239 1 17632580469807399771
12516196 113 18342739637325686435
12553582 1 18271514364841905031
12596602 18 16343415206569307611
12788726 201 18337947892373813465
12838862 33 18339624733737638584
13140716 1 18123188163422533730
13402501 40 18261395580532292019
14840074 17 17917989473600361535
15131766 46 14331974167282358138
15183329 4 18261947475830574533
15196674 1 18339362946869692944
15537594 2 18201999945610210695
16087824 20 18268714918972683201
17492 89 18196374710667720906
18681886 176 18336541720360898200
200 152 18343016684101476429
20028762 73 18273496793002760966
20645477 70 18408040702077485043
21236236 1 18272090448921804009
21267235 1 18412553093755838726
21279426 13 18262798441937603383
21521721 280 18271810185230982872
21623969 137 18334867133844379371
21641784 216 18261970565158566412
21792961 116 18187358801603633095
23402539 116 18059853978448520701
23559900 14 18335977666105081129
23569914 152 17120001059372421557
23569917 315 18336270059823036458
24771293 8 17916290810041013288
2871803 45 18410572864434083764
3004659 81 18113897177907988880
314194 84 18272082803979957983
3178227 256 18338243755269198488
335352 9 18339082691146853415
34797466 226 17060346253904045052
350125 39 18411983563844331496
3545911 37 18334296482798129743
4073 2 17968101932244905427
4258327 124 16807032016052943390
4340502 62 16950280724304569634
46194498 28 17531531005172203589
463206 1 18268991054328468527
5104073 3 18270116786736478834
5283173 99 18041832905760593765
5486654 2 18339087081162683294
57527295 17 18190720013467133055
59755656 215 18408604751753537366
9709674 26 18268434520708047223

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
15.31
2.77
1.12
3.73
0.6
0.54
-2.77
1.14
-1.37
-0.65
2.46
0.05
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.15

> <PUBCHEM_SHAPE_VOLUME>
291.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
