121582224
  -OEChem-06192423263D

 29 30  0     1  0  0  0  0  0999 V2000
    3.4891    0.6425   -0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -1.4255   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.7862   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -0.0160    0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -1.1630    0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.0861    0.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8605   -0.3564   -0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0719    1.9616    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -0.8830    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.4072    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.5328   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.6934   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.5909    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.2928   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614   -0.0085   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.1174    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.4142   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.0046   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    2.9882    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -1.9110    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.9143    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.4793    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    2.0214    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.5736   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.5312   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -2.1596    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.1434    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    0.6157   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -0.8587   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582224

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.3
11 0.28
12 0.78
13 0.62
14 -0.14
15 -0.3
2 -0.57
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.66
5 -0.73
7 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 1 5 6 7 11 12 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
073F329000000001

> <PUBCHEM_MMFF94_ENERGY>
35.795

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413386553418439459
10922049 32 8286201673196180848
11132069 177 18412259545240839914
11401426 45 18410288133724469720
11471102 20 18408039623834673196
11769659 78 18412545409832408424
13549 16 18333728027028931397
13571099 22 18410011061184273837
13690532 89 18411136909372128411
13760787 5 18409457985439852369
14115302 16 18186811291651582599
14251717 144 18411699889453676326
14576447 43 18127968826531063407
14911166 2 18408599249973939791
14943859 89 13912327880107703601
14993402 34 18202006550794865710
15196674 1 18410294747995262915
15536298 74 18342458166396172584
16945 1 18341629108642695936
17834072 8 18260263023736928799
18186145 218 17676199199919426323
18522853 276 18413387622949413072
200 152 18272930505489835437
20201158 50 18410295804552020955
20645477 70 18410857663462631343
20671657 53 18272371983827518617
21119208 17 18408321077568649399
21267235 1 18411429388139694291
21501502 16 18339655451212085272
21501925 9 18412542094376151376
221490 88 18120097431604583211
22485316 2 18342174504959237860
22854114 59 9655577417998249263
23402539 116 18201432528769254549
23402655 69 18408324392993349205
23463225 33 18411425011667928132
23557571 272 17703231698463660032
23559900 14 18411980304143268160
25 1 18040991830872992115
2748010 2 17545614807993490848
2871803 45 18335701598713417246
3286 77 17489581243126177608
5104073 3 18410295847501532491
7364860 26 18270962461655502856
8809292 202 18333736840075158107
93112 12 18336826485134442191
9882013 296 10375871883464043557

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
7.87
1.77
0.77
2.78
0.3
0.01
-2.23
1.96
-0.63
-0.04
0.28
0.09
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.706

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
