81344
  -OEChem-10101916223D

 31 35  0     0  0  0  0  0  0999 V2000
   -1.5834   -2.7001    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.6435   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.7119   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.9761   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.6854   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.1059    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.7135   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    1.4330    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.1389    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -2.2882   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    1.7781   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.4641    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    2.4988   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -0.9225    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.9493    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -2.5272   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    2.2578   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.4774    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    0.1404    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -3.1441   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    2.8058   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.6811    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    3.5244   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -1.9494    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    0.7872    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -3.5488   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    3.0917   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    2.2839    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -0.0644    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.24
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
4 0.12
5 0.42
7 0.09
8 0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
5 2 5 7 8 10 rings
6 2 3 4 5 6 9 rings
6 4 6 11 12 14 18 rings
6 6 9 11 15 17 19 rings
6 7 8 13 16 20 21 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>
00013DC000000001

> <PUBCHEM_MMFF94_ENERGY>
72.6764

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762336912061543374
10608611 8 18409446990107218757
10616163 171 18267024040541903527
10967382 1 18410574002647870400
1100329 8 16462762417771061659
11370993 70 18410570729571541585
11471102 20 18410571773428001068
11578080 2 13841709598320125892
11680986 33 18335711554278869411
12107183 9 17837497345414028849
12403259 226 18263358092802571661
12403259 415 18113898205128060837
12553582 1 18193829341549956934
12788726 201 17560251231778262913
13140716 1 18337945796619455792
13583140 156 16878488116573583281
138480 1 17978228262174344930
14178342 30 18123171657562502402
14790565 3 18120099639513809172
15196674 1 18410856551392746343
15442244 35 18267868289441504512
15475509 8 17340153064377580868
15536298 74 18341612603051605300
16945 1 18410856530002299392
17492 89 18411699898318690535
1813 80 17022625264643248261
19591789 44 18337108943336851719
200 152 18131345315703556325
20645477 70 18342739593838092855
21267235 1 18339369573566841958
21421861 104 17968648303708544714
21452121 103 18341603833356186744
221490 88 18408612456423673987
23227448 37 18340485663952854319
2334 1 18194683898217684672
23366157 5 18113620079930110186
23558518 356 17971191679914328426
23559900 14 18342173324249517282
2748010 2 18265901439628555318
335352 9 18338516327000341502
33824 294 18409728478380210088
34934 24 18412821417321110454
350125 39 18338239258950635705
3545911 37 18410576214276699841
4214541 1 18410573955503723269
474 4 17894916286204839236
495365 180 17632283614653100784
5104073 3 18409450276084112321
543358 83 18340210695782836656
59755656 215 18412548691809843630
69090 78 18411416224365281087
7364860 26 18412545401363812574
77779 3 18410576175996339185
7832392 63 18411979182845359510
8272917 22 18412831269749188846
9709674 26 18410579500085190207
9981440 41 17976535341048757272

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
8.7
2.9
0.6
4.81
0.41
0
-1.8
0
-1.83
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.18

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$