68163625
  -OEChem-05092421303D

 29 30  0     1  0  0  0  0  0999 V2000
    1.5874    0.0319    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    0.1268   -1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.3683   -1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    2.0120    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -1.9496    1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -0.2678    0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.9608   -0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.1391    0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.7963   -0.6089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.7347   -1.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142   -1.7581   -0.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6427    0.0192    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6029   -0.9529    0.7991 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0917    1.4435   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -0.8377    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.5906   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    1.0271   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -1.1769   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.5420    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.5492    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -1.5928    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    2.0676   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    1.4665   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.4266   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -2.7785   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    2.9193    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    2.5853   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.7074   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    1.4736   -0.4783 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 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  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 28  1  0  0  0  0
  9 29  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 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  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
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68163625

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.39
17 0.5
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.06
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
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 acceptor
1 8 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>
3

> <PUBCHEM_CONFORMER_ID>
0410182900000001

> <PUBCHEM_MMFF94_ENERGY>
51.1331

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.049

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409448059543675433
107287 299 17988929980656015578
10871710 139 16537922400063829676
11132069 177 18261109703150766729
12326174 3 17202206218301619606
13380535 76 18336823104694519403
13571099 52 18260830392758107667
13764800 53 18041294187833009577
14817 1 11412580995925623726
15219456 202 18412268324101290778
15775835 57 16443928067076238583
15852999 172 18336261241468278027
16945 1 17897461685487451586
18175812 5 18408887338873219182
18186145 218 17916882295392573616
19786989 88 17632305587489366166
20201158 50 18198343957419879319
20525323 117 18260828245527745127
21947302 44 18268426832811130131
22802520 49 18194982758979598363
230 275 17604159111867432197
23419403 2 16337005131331423918
23557571 272 18263095442720039443
23559900 14 18335144155483010990
2748010 2 18339377338883206190
7364860 26 18118961391190381482
81228 2 17969524726145278515

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
5.45
2.19
1.21
1.69
0.22
-0.19
-3.41
0.28
-0.05
-0.04
-0.48
0.2
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.506

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$