71464651
  -OEChem-05102414463D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.1733    1.4665   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -2.2370    0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -1.8893   -0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    0.7412    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -0.1925    0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.0697   -0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    0.1559    0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6429   -0.9892    0.7166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3605    1.4924    0.4794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5775   -0.9387   -0.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1865    0.4572   -0.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5696    2.6971    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.2240   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -0.4698   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    0.1780    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.9163    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.6577    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -1.2139   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    0.4818   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.1041   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.6606   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    2.7598    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    3.6212    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -2.2152    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -1.8253   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166    1.3661   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.3011   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -0.4397   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.4529   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71464651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
13 0.57
14 0.06
2 -0.68
20 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.73
7 0.3
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
044276CB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.0596

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18411982425292726733
11206711 2 18261663857232549815
12423570 1 10191075722780316899
12716758 59 18269271270742234502
13024252 1 17749404649499552765
13380535 220 18335983181064466405
15279308 128 18411703140654294061
15775835 57 17458072538509123590
161256 15 18048595116607973129
16945 1 18338228276302210205
17990270 104 18198903806501903868
18186145 218 18334574646434150780
20201158 50 18273493464238945790
20645476 183 17676500440346501046
20645477 70 17838041960331892247
20871999 31 18338808895766833974
21501502 16 18195244644557802369
22802520 49 18048321329585727675
2334 1 18193551405404433769
23402539 116 18340193116856071678
23557571 272 18272089448320420376
23559900 14 18341607084973438098
241688 4 18263914596358117785
2748010 2 18119233202738296941
3250762 1 17977389665403492417
353137 74 18194118512648716808
53812653 8 18192998114584508889
68250623 7 18127976523439329773
7364860 26 17912642711288840696
81228 2 18199478675137518416

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.61
2.19
1.04
2.36
0.73
-0.1
-1.11
-1.18
-0.7
0.33
0.5
-0.14
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.418

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$