132317396
  -OEChem-06192423293D

 33 34  0     0  0  0  0  0  0999 V2000
    3.8814    0.3073    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -0.5689   -0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642   -0.6813    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.9695    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.1986    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -1.3902   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.0233    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.7291   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    1.4146    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.0454    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.0902   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.2192   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    2.0536   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961    1.3012   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.3573   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.9470   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -1.3452    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.7029    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    1.1081    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.4567    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -2.4700   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.9393   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.7430   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.0307    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772   -0.6616   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -2.5385   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -2.6357    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -2.6617   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    3.1367    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204    1.7988   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.1009   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.1719   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    1.2189    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
24
8
13
17
26
3
21
7
4
16
2
25
11
15
5
10
12
18
6
14
22
27
23
9
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.62
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.14
16 -0.3
2 -0.65
23 0.37
24 0.15
25 0.15
29 0.15
3 0.11
30 0.15
31 0.15
32 0.15
33 0.15
4 0.22
7 -0.11
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 donor
4 3 4 5 6 rings
6 7 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
14

> <PUBCHEM_CONFORMER_ID>
07E300D400000001

> <PUBCHEM_MMFF94_ENERGY>
40.4441

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113615656145567501
10498660 4 18411981330266165200
10680689 15 18340773727240624307
10912923 1 17676199200056635234
11089746 13 17967533515246340036
11128504 68 14764626443593238200
12173636 292 18267859481028096045
12236239 1 17749385966391964690
12251169 10 8574709104971820299
12390115 104 17986966154769841713
12403259 415 17988360468266963992
12507557 5 17022911176336999637
12596602 18 16515407373738040424
13551218 46 9943537305373241101
13675066 3 12468355756477167802
13897977 58 18334859411603619365
14251752 14 18413392012970401166
14251764 75 17834680396698474041
14252887 29 13118278153745493256
1813 80 13254805663317085440
18186145 218 17632859732955055218
19026448 5 17967807250085386922
19489759 90 18408885157293576938
19784866 240 13686290292881716325
200 152 15051738577511568810
20300324 65 18411700997787178333
20325693 3 18273216400372983183
204376 136 16226052192969557906
20645477 56 18410857638235737137
20645477 70 16916793933575741886
20871999 31 18342449353587452991
2297311 6 18272377507292234559
23402539 116 18335135418970950334
23402655 69 18341613681141215596
23557571 272 18272661159447975925
23559900 14 17985540049054109010
23596394 208 17632027347087403014
26918003 58 11241967092415207478
3268164 11 18411973685107834007
3472631 163 18334297526723356509
34797466 226 17988370359497811148
3545911 37 18412266120698710807
4028521 119 18410289173349343349
42 15 9007054673325517506
441001 317 18409732867562603316
474 4 17458069278523561028
542803 24 17894912927656198258
633830 44 17603869970801820954
76465 3 8646183932341324577

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
11.3
1.78
0.93
12.53
0.05
-0.08
-4.13
2.99
-2.1
0.15
0.58
-0.04
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.125

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
