64782
  -OEChem-04192418103D

 30 30  0     1  0  0  0  0  0999 V2000
    0.6281    1.7708    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.0866   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4239    0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4830    0.7049   -0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3254   -0.9740    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.2642   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    0.6257   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.9723    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    1.1825    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -1.0470   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.7765    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -1.4529   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -0.5412   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -1.2487   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    1.1187   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -1.9434    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.2902    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.1508    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    0.8315   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.5975   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.0607   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.6296    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.8759   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.2383    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.2195    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -1.7878   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.4415    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.4874    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.4771   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -0.8566   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.81
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 0.27
30 0.15
4 0.42
6 -0.14
7 0.27
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 cation
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000FD0E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.319

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 12679466378318919684
10465860 71 18200612370309620668
11132069 177 18412257316052657818
12932764 1 18261664935337873525
13221675 6 18409166614816228739
13296908 3 18131064965332985504
14144814 61 18413669110647423715
14993402 34 18412260623509772221
15310529 11 17458338603058844741
15375462 189 18334295344684310491
15775835 57 18334016064609986881
16945 1 18272364265913179745
18186145 218 17385726902484357278
190213 19 18260828198061506886
19422 9 18334018289081416294
20279233 1 16845572002460069246
20281407 28 17418381293838106214
20645464 45 17060330825516036167
20715346 28 17132108069705554753
232386 152 18413384349867841902
23402539 116 18059564750760337724
23463225 33 18338233760959798374
23552423 10 18191300692386130165
23559900 14 18131351865676258934
2748010 2 18126837429477304309
57812782 119 15482666875387540935
7364860 26 17843679104295734857
74978 22 18342449396162429981
77492 1 18259987058775984172
8030462 33 18260537957441582463

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.34
1.47
1.02
1.02
0.07
0.05
-0.96
-0.71
-0.27
0.12
0.58
-0.05
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.279

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$