66535
  -OEChem-05052413043D

 35 36  0     1  0  0  0  0  0999 V2000
    3.2778    1.4340    0.6053 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -1.7913   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.0775    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    0.5810   -2.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -4.1029    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.3413    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    1.6011    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    1.3134   -2.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    2.4834   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -0.0872   -0.5125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.0898   -0.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    0.8577    1.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.3739    0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7804    0.4397   -0.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2422   -1.7975   -0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4236   -0.4337   -1.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2727   -2.8192    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.6416    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    0.8017   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.3765    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    0.5580    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.2073    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    1.4435   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -2.0873   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.3908   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.6404    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.8287    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    1.0601   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -1.3149    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -4.7412    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.8050    2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    2.1638    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    2.4810    2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    0.4609    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    1.4903    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66535

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.47
11 -0.66
12 -0.85
13 0.28
14 0.28
15 0.28
16 0.58
17 0.28
18 -0.04
19 0.84
2 -0.56
20 -0.14
21 0.49
28 0.4
29 0.15
3 -0.55
30 0.4
31 0.15
32 0.5
33 0.5
34 0.4
35 0.4
4 -0.68
5 -0.68
6 -0.77
7 -0.77
8 -0.57
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 donor
1 12 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 9 anion
5 2 13 14 15 16 rings
6 10 11 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000103E700000001

> <PUBCHEM_MMFF94_ENERGY>
29.4883

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.138

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18129956576023932105
10498660 4 15195284205700544737
11640471 11 17703495632514228887
12251169 10 16950563311023519301
12633257 1 17822297924146813809
12839892 36 18187931754235830395
12892183 10 16805312314841711632
13134695 92 17907006283940626919
14022347 108 15721116824380068017
14178342 30 18189352302137293939
15309172 13 18335413621124507068
15342168 16 18201165433354035481
15534591 1 17489306450823160687
16945 1 18194951964000912670
1813 80 11314582048632940954
18186145 218 18272090513308890028
18219364 16 18337662100717846173
19049666 15 17753044999608386245
19765921 60 17917991698087452443
204376 136 18411134779247580692
20723712 36 18260555562560443540
21120745 212 17038119866206871260
21524375 3 18201150070060455878
21731228 192 18335419127309698722
231179 274 17989211438469071280
232386 152 15285362803527632969
23419403 2 17899406493944904254
23526113 38 17610605428445944711
23557571 272 13325695554679054399
23559900 14 17459759107610287247
25 1 18060137669738989336
2748010 2 17533213064367477407
283562 15 17766540718956078966
2838139 119 16199007600552319656
298252 57 16702305693369517478
31174 14 18192723249973955891
427121 178 18341628034821763706
4340502 62 18270977807900510971
474 4 17918275384777433929
495365 180 18191579766623698551
6049 1 17751650844787183431
633830 44 18060140955267904876
7615 1 17344603982294638741
81228 2 17762053646267612654

> <PUBCHEM_SHAPE_MULTIPOLES>
374.12
7.24
2.79
1.79
2.37
3.05
-0.14
-5.25
3.74
-2.64
0.32
0.68
-0.67
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.806

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$