68163624
  -OEChem-05112420173D

 31 32  0     1  0  0  0  0  0999 V2000
    1.2744    0.7018    0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.9353   -1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -1.4172   -0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    2.6030    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -2.3369    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -0.1533    0.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -0.6447   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    1.6187   -0.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844    0.9382   -0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.3741   -0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4855   -0.4939    0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6502   -1.0847    0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6283    0.4024    0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0276    1.3579   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    1.2653    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -1.1323    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    0.6852   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -2.4350   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.9782    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.6549    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.5792    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    1.5438   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.9962   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    1.6537   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.7821    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.0139   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -2.3565   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.3233   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    3.1923   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    1.8824   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638    0.1916   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68163624

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
11
17
2
13
12
15
1
14
7
6
3
18
5
16
9
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 0.28
15 0.55
16 0.69
17 0.56
2 -0.68
26 0.4
27 0.4
28 0.37
29 0.4
3 -0.68
30 0.4
31 0.4
4 -0.68
5 -0.57
6 -0.66
7 -0.49
8 -0.7
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
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 7 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0410182800000004

> <PUBCHEM_MMFF94_ENERGY>
52.1817

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18259978267526815517
10608611 8 18409447007266040992
11796584 16 14332539234845099109
12932764 1 17240756263991410922
13380535 76 18412538791087657115
14250199 8 18412266103508428509
14252887 29 10807639125944768655
15219456 202 18411704308901112490
15375462 6 18339083825345351350
15775835 57 17822574889375779419
16945 1 18338806589532984578
18186145 218 18337950069990725597
19784866 240 15984544386460983686
200 152 16988554659342066883
20201158 50 18059293149992886431
20361792 2 15123505895757457633
20645476 183 17530971254832468747
20645477 56 18261110802820455185
20645477 70 18201439151239852327
21501502 16 18412824702665162891
23114952 82 18271540705833997484
23402539 116 18340472375371188285
23402655 69 18200868479299125533
23557571 272 18190754213210334739
23559900 14 18412259502687312434
2748010 2 18340774848258691594
4047638 21 18334857186420098521
474 4 17386011727361752060
58051976 378 18343020016885633612
633830 44 18340198575954898261
69090 78 18411693262714803423
7364860 26 18413108355781103712
74978 22 18335986385030889490
93112 12 18409732841761105546
9709674 26 18411702097030345895

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.82
2.13
0.91
3.06
0.32
0.11
2.33
1.42
-0.85
0.04
-0.29
-0.11
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.448

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$