69981520
  -OEChem-04242416163D

 34 35  0     0  0  0  0  0  0999 V2000
    0.4881    2.6785   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -0.0170    2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.7405   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -0.6749    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    0.2048    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    0.5685   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -1.5301   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.2551    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    0.0716    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.4889   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    1.8525   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    2.3127   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -2.4493    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.6035   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.2686    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.2096    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -1.0816   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -0.8847    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -1.3254    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -0.0641    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.8823   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -2.1376   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -1.2585    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.8583   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    3.3104   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -3.0441   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -1.8728    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -3.1377    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.7588   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    0.7952    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -1.2573    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    3.5232   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.4668    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -1.7863   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  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 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69981520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 0.08
12 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
2 -0.53
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
4 0.14
5 -0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 13 hydrophobe
1 2 donor
1 3 donor
6 5 6 8 10 11 12 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
25

> <PUBCHEM_CONFORMER_ID>
042BD55000000001

> <PUBCHEM_MMFF94_ENERGY>
47.0962

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17978515230978781846
12236239 1 16806176440839278880
12363563 72 18261397788561999075
12507560 40 17489590043651245529
12553582 1 18114758091697696411
12623949 98 17417829356228877135
12892183 10 17060342933181759947
13083527 12 18264477567559775461
13296908 3 18271244919778310220
13544653 18 17988923383966089519
14178342 30 18340771429849514689
14252887 29 18202004356066928283
15099037 37 18339630196603554473
15219456 202 17916859123970243128
15342816 4 18187081767116925162
15848700 24 18408604794507816947
16752209 62 17894345562624284947
16945 1 18044656399469321388
1813 80 18336270123750471797
18222031 100 18411422851558094487
19049666 15 17697876977994192160
19141452 34 18272379650924046411
193927 3 18337685225565631443
200 152 16370720405160511153
20645477 70 18118124908287652307
20671657 53 17968088776870593749
21065199 12 17489872622287066267
21065201 7 18338797793086534362
21452121 199 18262519316007927189
21501925 9 18337950190197043017
22112679 90 17314518028291434740
22943178 12 18059008363585522732
23402539 116 18261104158273894139
23532345 42 18412260653168354694
23557571 272 18341048523453453808
23559900 14 18194402178665338766
25147074 1 18189352285052675301
31174 14 17632574955137820904
314173 85 18410859876098353867
316301 35 18271811194280109870
3286 77 17489318446857014574
474 4 15336826588228280106
5104073 3 17917711249555516290
57096353 35 17168441392928006662
5902787 121 18187366531970188177
6049 1 17987519217259822920
621550 5 17773615827393688820
7364860 26 18195534915622539821
7615 1 16733268932887255676
76465 3 18186791500542522491
77492 1 16806177536061240104
7970288 3 18334859454612386819

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.88
2.35
1.44
4.8
0.87
-0.14
-7.26
-1.25
2.27
0.87
-2.13
-0.37
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.938

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$