68517483
  -OEChem-04162411103D

 32 33  0     1  0  0  0  0  0999 V2000
    1.2842    0.2868    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.5308   -1.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.2618   -1.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    2.4491    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.7803   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -0.3267    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -0.7201    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.3960   -0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.9934   -0.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -1.3543   -0.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6654   -1.2254   -0.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4847   -0.7973    0.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6492    0.0875    0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1068    1.3227   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.1270    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.9967   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -2.5438    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.5747   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.3755   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -2.0451    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.5418    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.0086    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.5379   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.2156   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    0.3929   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -2.0898   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    3.2185    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -3.0637    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -3.0936    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.5411    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987    0.3713   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    1.9359   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68517483

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
11
7
5
9
6
1
8
4
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.58
13 0.28
14 0.28
15 0.45
16 0.84
17 0.06
18 0.71
2 -0.68
25 0.4
26 0.4
27 0.4
3 -0.68
31 0.4
32 0.4
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <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 8 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04157E6B00000003

> <PUBCHEM_MMFF94_ENERGY>
64.0072

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.986

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571803339901840
107287 299 17917153900376163002
11132069 177 18334569187335642561
12500047 106 18259987058792347566
13214271 11 18265888249620530472
13296908 3 18335143115367838779
13538477 17 17240491303311763523
13897977 150 18339637940234709128
14115302 16 18114475469474074735
15219456 202 18413109484851035506
15375358 24 18410004459946101553
15375462 6 18339082695869218254
15536298 74 18411980269140009829
15775835 57 17603869949052326827
16945 1 18338238137652604010
1813 80 15625118429952259812
18175812 5 18413107272964048558
18186145 218 18336824178673863085
19784866 240 15913049751045487470
200 152 17131827617105341775
20201158 50 18201158737151712079
20510252 161 18410856568899929977
20645476 183 17168154416415006331
20645477 70 18060419088406599143
21501502 16 18411693322369546530
22802520 49 18339935835003209218
23402539 116 18337941308057124823
23557571 272 18263091078864552635
23559900 14 18409728427030915826
2748010 2 18337398243707299322
495365 180 17845917598284614161
5104073 3 18408039628440838769
6049 1 18337409221712338378
633830 44 18268982108285942637
69090 78 18411693271357518087
7364860 26 18412542081422710106
77492 1 14476958986655105779
81228 2 18041852838598267579
8809292 202 18408891706612664994
9709674 26 18339079392780924199

> <PUBCHEM_SHAPE_MULTIPOLES>
321.16
6.39
2.2
1.03
2.21
0.02
-0.17
-1.57
-0.66
-0.18
0.33
-0.51
0.18
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.206

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$