10718
  -OEChem-10091913473D

 30 31  0     0  0  0  0  0  0999 V2000
    3.5754   -2.2536   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.9171    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.4097    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -0.4460   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -0.3009   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.1549   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -1.2845   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    0.1314   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.1145    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.1402   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    0.2352    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.2587    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.6985    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    1.0561   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -1.0300    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954    0.6119   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -1.4742    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    0.3042   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067   -0.6532    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -2.2771   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    2.0335    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -1.2657   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.2628    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.0433   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -1.6891    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    1.2507   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403   -2.4558    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8364   -0.9984    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -2.0162   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    1.5187    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10718

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
9
4
8
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.08
11 0.09
12 -0.15
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.65
30 0.5
4 -0.57
5 -0.55
6 0.12
7 -0.15
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 18 anion
6 11 14 15 16 17 19 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
17

> <PUBCHEM_CONFORMER_ID>
000029DE00000001

> <PUBCHEM_MMFF94_ENERGY>
64.5952

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337662131584393080
10366900 7 15985100812791884235
10835480 77 18409720760271952789
10968037 39 18409449198300540807
11287383 113 18335421291714571080
11315181 36 18341898502266897097
11806522 49 18408044000453768516
12107183 9 17692255131928008465
12236239 1 17418376900118139217
12516196 113 18272931639894127065
12596602 18 16773515572601170475
13167823 11 18409445882454237655
1420 363 18341617022520237887
14251718 22 18186803590669595669
14341114 176 18411706473823040399
14386348 63 18407762547168191763
15196674 1 18410293575632721435
15788980 27 17749393663226462689
15961568 22 17168428284852065276
17834072 33 18413669123305563318
17844677 252 18342464733169423321
19489759 90 17458341944770312761
200 152 18202281394843224601
20645477 70 18341331080946844862
21033650 10 16155120374289715380
21267235 1 18411990164807729519
21682296 61 17844540915696664550
21709351 56 18187641435963148773
221490 88 18262527025542197771
23402539 116 18040148535176289589
23402655 69 18412824664189694837
23557571 272 17676764301546299829
23559900 14 18408317805046442337
239999 70 18343588439028076686
26918003 58 18334857234065645889
2871803 45 18334012757152957075
300161 21 18187639194121984463
3004659 81 18113900463774261036
33824 294 18409446964685912466
3545911 37 18409449184766798855
4073 2 18113624512125616987
4214541 1 18408323264050024333
42788 4 18410573993794250205
474229 33 18412263956030256638
5104073 3 18340205180886502377
5283173 99 18115018602971008509
542803 24 15574713595055401141
59755656 215 18409733941615930294
67856867 119 17968663846747374037
77779 3 18409167701706542757
9709674 26 18261398883836902739

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
13.9
1.7
0.68
2.35
0.24
0.01
1.02
-0.33
-0.38
0.06
0.08
-0.01
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.554

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$