69677366
  -OEChem-05142406363D

 29 29  0     0  0  0  0  0  0999 V2000
   -1.7789   -0.7487   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.4757    0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -0.0405   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -0.2091   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.5908    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -1.1074   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.1863    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -0.9474   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    1.3464    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.8993    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    0.2795    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    0.0819   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.3809    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.2953   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    1.0879   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.0090   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -2.0696   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    2.0270    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -1.7781   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    2.3016    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -0.1913    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.9062    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.8636    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.4039    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -2.0043   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -1.6331    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -1.3303   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    0.9364   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665    2.0839   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  3  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  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>
69677366

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
23
14
10
21
28
19
5
27
16
3
26
8
11
6
24
15
18
25
7
22
20
9
13
12
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 0.14
11 -0.15
12 -0.12
13 0.71
14 0.14
15 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.15
28 0.15
29 0.15
3 0.03
4 -0.18
5 -0.06
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0427313600000001

> <PUBCHEM_MMFF94_ENERGY>
42.7135

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 14476960138233829560
11287383 113 18342176699930262099
11401426 45 18040713662873282949
114248 4 18272932738772667527
11471102 20 18342176661739591868
12162725 195 18272939301662186856
128620 24 16056884636602028228
13167823 11 18343017796081716719
13675066 3 18040158426359358647
14123238 8 17917993888309685638
15242433 33 7925912582199275376
17802600 8 18342454829080229784
17834072 33 18412263977868655046
18186145 218 18260548905007212885
200 152 17561366175164821811
20279233 1 18261682536251054682
20645477 70 18273219664543360406
20871999 31 18130210650027055887
23402539 116 18412538821320941119
23402655 69 18343582923514686437
23557571 272 18341900714195848095
23559900 14 18341894078466373754
265663 24 18410290315462542846
2916195 48 18260542372415170968
351380 180 18410290315662996432
3545911 37 18341334469686032102
4028521 119 18334853892460088701
4214541 1 18411982455568163173
4990 188 18334859402671007702
5104073 3 18413390925431104771
53428517 58 18060138755875202146
57426455 114 17967813868798567738
58051976 378 17703792496221858447
633830 44 17967249810379639063
69090 78 18411698807021879359
7495541 125 17417245575852465035
77779 3 18342177769239832471
83771 10 9871753485630139114
9709674 26 18342185470074645990

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.31
1.41
0.95
3.27
0.16
-0.27
0.98
1.64
0.08
-0.07
0.03
-0.17
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.514

> <PUBCHEM_SHAPE_VOLUME>
170.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$