662768
  -OEChem-05092404363D

 24 27  0     0  0  0  0  0  0999 V2000
   -1.4517    2.2863   -0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.8897    0.0018 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.6584   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.8006   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.1423   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.0020    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.8726    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.7620    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    2.1087   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    0.4952   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.4123    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.1721   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.5045    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.3805   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -1.8859    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -0.6096    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.5458   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.8871    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    0.3179    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    1.4439   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -2.3434    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908   -0.3956    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -3.5884   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -2.8191    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
662768

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.2
10 0.68
11 0.14
12 -0.05
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.01
18 -0.11
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.28
4 0.51
5 -0.65
6 -0.34
7 -0.34
8 0.19
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 5 acceptor
3 4 6 8 cation
3 4 7 9 cation
5 1 4 5 9 10 rings
5 2 12 14 16 18 rings
5 3 11 13 15 17 rings
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000A1CF000000001

> <PUBCHEM_MMFF94_ENERGY>
23.0091

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18196092144858832062
10967382 1 18266741466063763716
116883 192 18410293575432397821
11806522 49 18408323280992282752
12107183 9 18270129989946163361
12403259 327 15123500415406113774
12506688 2 18413671322307732904
12553582 1 18339632369794163958
12841375 25 18409728443772499812
13533116 47 18270681012822908363
13740256 8 18410013225900610030
138480 1 18410855507436670720
13955234 65 18196936792963616697
14576447 43 18410015438077702022
14767858 380 18262254291383091358
14790565 3 17689158228575096548
14866123 147 17836369246488860859
15042514 8 18050848814886776562
15196674 1 18410573989647105863
15342816 4 18337398128291899766
15352361 1 18410573959403162123
15442244 35 18412548704220322897
15477762 27 18409730672955523920
15536298 74 18341330093140705291
15885798 251 18409449163540031625
15927050 60 17693936706894835852
17492 89 18266740375791729075
1813 80 17603585235717917181
18186145 218 17603857945098678531
19141452 34 18268434521103647289
20261772 1 17917704699804346574
20281475 54 18410297994869440309
20291156 8 18411417284816157714
20374829 77 18334290938026999219
20403669 9 18340772550556910719
20645477 70 18262512718937627811
20871998 22 18410852157530777128
21250096 35 18412543193418533939
21267235 1 18411428297149448791
21478907 32 18338234865109317241
221490 88 18263087776261691787
2255824 54 18193561283707999404
23557571 272 18057045709945228358
23559900 14 18410567427026858977
2871803 45 18261672584532410826
3004659 81 18113900429620478422
3091708 16 8994217887946325865
314173 41 18410299103102917054
335352 9 18338798910579917333
33824 294 18266739263067528256
3421961 26 18411980290714871896
4214541 1 18410573960004198017
4283 87 18338786905608858607
4416823 128 18410292488705191764
46194498 28 17458907149322953159
465052 167 18343027709198564855
4921388 177 16009325296030129371
5104073 3 18271533095589851195
7364860 26 18340485689696362048
7970288 3 18410570643699725635
83771 10 18410855438663900804
8863177 126 17896899831489709051
9709674 26 18190180285848318123

> <PUBCHEM_SHAPE_MULTIPOLES>
352.34
9.58
3.06
0.6
3.84
0.73
0
-7.09
0
-1.29
0
0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.704

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$