21337671
  -OEChem-04252406133D

 31 32  0     1  0  0  0  0  0999 V2000
    0.6610   -1.4391    0.9009 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -0.8170    1.3703 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.6245   -0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    2.5216    1.3419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477   -3.4823   -0.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -0.1768    1.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    0.5412   -1.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2688    1.6518   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    0.1790   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.8215   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    1.1824    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -0.1995   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    3.0246   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.8096    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    0.8305   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.1467    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.4936   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.0310   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -0.4951    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.9181    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -2.3828   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.5599    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    0.8907   -3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.7548   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.0016   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.0092    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    3.7102    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    3.4476   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.6220   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.9156    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    1.0044   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  3  0  0  0  0
  5 21  3  0  0  0  0
  6 22  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21337671

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
11 0.06
12 0.08
13 0.14
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 0.13
19 0.19
2 -0.19
20 0.49
21 0.49
22 0.49
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.56
5 -0.56
6 -0.56
7 0.56
8 -0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 3 7 8 11 12 rings
6 9 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0145964700000001

> <PUBCHEM_MMFF94_ENERGY>
50.4774

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17970605571371062949
12236239 1 18187089463608447388
12251169 10 18413672404692258377
12553582 1 18409730702762053215
12633257 1 17917997195692993011
13140716 1 18126009497327136099
13583140 156 17346300606162227114
13965767 371 17690022045408930617
14081887 123 18200582691790004795
14178342 30 18130515218473678959
14341114 328 18339082696101502280
14787075 74 17833270101194149716
15209289 33 18114461176434817466
15375462 189 18189057649752311507
16752209 62 18341630183054387477
16945 1 18273216417167880077
17980427 23 17417525938575200653
1813 80 17459200611780480270
18915476 22 15070059816974418052
19433438 48 18187918444268745354
200 152 17676198070517042418
20510252 161 17988374658960476081
20600515 1 18130518504181363913
21452121 71 18191868035658435718
22112679 90 18334024886225166228
231179 274 13901918786184057888
23184049 29 18197783404279716357
23366157 5 17902795498236100773
23402539 116 18201993327302737461
23419403 2 17904725068085829148
23526113 38 14201399425673045644
23557571 272 17774460316331702860
23559900 14 17915197723319750244
2748010 2 17180241106935733556
392239 28 18266446789012064536
394222 165 17393378364936966141
427121 178 17557444097362341425
58807428 26 18124609587038506849
6034566 193 15508321995232180292
7097593 13 18264482876460814578
7471813 234 17840290448477560559
90316 7 18263365806601226100

> <PUBCHEM_SHAPE_MULTIPOLES>
417.39
7.69
2.77
1.48
3.58
0.07
0.54
2.37
-3.73
-2.46
0.12
0.28
-0.15
-1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.657

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$