5318321
  -OEChem-06042102453D

 21 21  0     0  0  0  0  0  0999 V2000
   -3.5101    1.8403   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.3222    1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.4330    0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -0.1270   -1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.3293   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.2457   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    0.8086   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5456   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    0.7301   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -1.6241    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.0904    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.4862    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.1334   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    0.5170   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.2019   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    1.7603   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -2.4390    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -2.5711    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.5607    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    1.6041    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    0.4465    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  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
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318321

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.51
12 -0.15
13 0.72
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.45
21 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.2
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
005126B100000001

> <PUBCHEM_MMFF94_ENERGY>
26.418

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272367594186104936
12251169 10 18187366536565530429
124424 183 17917710171671295734
12500047 106 18410289190297071439
12932764 1 17988922296907126470
13024252 1 13551183390845362119
13380535 21 18335426711953073883
13581323 91 18261396675743456623
14144814 61 18040995154702840942
15219456 202 18201726119463838870
15653759 3 18342740744947226874
15775835 57 18114463370767369161
16945 1 18336267937601854383
18186145 218 16630532847131265588
190213 19 17603581945815036014
19026448 4 18202005443030932766
19026448 5 17748828531503436574
19422 9 17603587443431281754
200 152 15213289863619165555
20279233 1 17917710214742346582
20510252 161 18413394237278170361
20524608 308 18343020012654022039
20645464 45 18202288008913596863
20645477 70 16845298202969640662
20711983 171 18260832587729021670
20715346 28 17917429873494453702
20871998 184 18340494481747806567
22445834 79 17531239561011863731
23402539 116 18339070580241288767
23500284 214 18271814462976308929
23559900 14 18342742876037060790
43471831 8 18186799162743774707
6333449 129 18341894095693559919
75552 356 18333733541640137535
77492 1 17312827103740082950

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.75
1.37
0.98
4.04
0.06
-0.06
-1.21
-0.59
-1.71
-0.03
0.75
-0.01
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.963

> <PUBCHEM_SHAPE_VOLUME>
136.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
