68421208
  -OEChem-04232421483D

 31 32  0     0  0  0  0  0  0999 V2000
   -4.2664    1.3034   -1.2261 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063    1.4876    0.0834 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271   -0.4124   -0.9277 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.2343    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    2.3822   -0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    1.4237    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.1650    0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.6075    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.9025    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.2897   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    0.0631   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.7095   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.4016    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.3333   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.5790   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.0415    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    0.6845    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -1.0504   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -2.4711    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    1.5182    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341    0.6442   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.0652   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    1.4073   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    0.1993   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    0.9755    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -2.1222   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -1.8878   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    1.4707    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -1.6276   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -3.4887    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    2.9056    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68421208

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.34
10 -0.14
11 -0.15
12 0.2
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.16
2 -0.34
20 0.66
21 1.3
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.5
4 -0.36
5 -0.65
6 -0.57
7 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 20 anion
6 7 9 10 11 15 19 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0414065800000001

> <PUBCHEM_MMFF94_ENERGY>
60.1307

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410295847374891979
10366900 7 14333416648564144574
10498660 4 18201161039707467312
10595046 47 18412543189719425319
10906281 52 17631748071460806755
11089746 13 18272653428997446870
11128504 68 17275387607559310556
12236239 1 18272088275230300935
12633257 1 15285362859594277590
12769317 202 18341045302813791176
12788726 201 17346605123321723409
13551218 46 11530475636234559633
13760787 5 18201446822473338715
13955234 65 18042404629942239866
14251732 14 16630521882106204431
14251757 5 17273403096641011527
14251758 9 11602806995977944115
14251764 30 10231496102796385836
14350574 20 11383837065125973812
14461889 52 18041287659551610259
14528608 73 18202565085548345188
14931854 50 17845669126739160056
15342168 16 18188497985865395646
15375358 24 17676213467500246363
17834072 33 18201717353651891447
17959699 21 18410855425773971097
1813 80 9871481936892789594
18222031 100 15123500394278865201
18335252 98 18337113462407916411
19784866 34 18408882953590641426
200 152 18270960133735528115
20157964 124 18335420140826807647
20554085 129 17916574458671374960
20612939 158 18412833460842126478
20645477 56 18040716978445623543
20645477 70 18341336578573620518
21033648 29 17313104104004559981
21150785 3 18130502020397205319
212916 134 16298389054323403627
21452121 103 18186796959778290802
21618674 25 18260270763310518962
22950370 63 10159435223128886772
23402539 116 16008745857586449187
23402655 69 18343022189785495286
23559900 14 18131067091954480378
239999 70 11311768467561123430
268830 7 18268157461337246225
2916195 48 17822009800808375517
29717793 49 17774727441870046486
300161 21 18411417323523656414
3472631 163 18270966859780934052
34797466 226 15123505960461600448
34934 24 18413106182132039054
3545911 37 18408893940148438222
4340502 62 17821453456288069099
474 4 18336553819394196440
495365 180 17894915088088584962
5104073 3 18186807958794092667
543368 44 18201722877201445177
59755656 215 18335425634807560134
67856867 119 18411693262762627266
960060 61 15698287694200827948

> <PUBCHEM_SHAPE_MULTIPOLES>
387.76
13.37
2.08
1.05
5.53
0.32
0.08
-8.29
-2.6
-2.77
0.02
0.23
-0.26
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.638

> <PUBCHEM_SHAPE_VOLUME>
213.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$