21083645
  -OEChem-04192417533D

 26 28  0     0  0  0  0  0  0999 V2000
   -3.0350    1.9045   -0.5985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -2.4019   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    1.2495    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -2.0701   -0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    0.6831    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -1.1680   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.1984    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -0.1530   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -1.6551   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.1024    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -1.6375   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    0.3530    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.6420    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.7266    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.2518    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.5691    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    1.7701   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    1.5919    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -3.0636   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.1703    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -2.7025   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.1058    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -1.2234    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711    0.2952    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    2.5757   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    2.6614    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21083645

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.15
11 -0.15
12 -0.05
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.11
18 0.42
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.06
3 -0.57
4 -0.55
5 -0.63
6 0.12
7 0.18
8 0.53
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0141B5FD00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5232

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261109733785393360
10411042 1 17402612944081847551
10493431 412 18409449210563008829
10608611 8 18409728443614367677
10967382 1 18411136892165749014
11471102 20 18341048523474266934
11543360 7 15267049376526062233
11595378 159 17240749666996023416
12390115 104 18269573756598886400
12403259 415 18261676948398473485
12500047 106 18342171215214638794
12507560 40 18261116244686229633
13081056 2 18337675217737547429
13140716 1 18408879629544560386
13675066 3 18114187427529148579
14123255 52 18410291402125971125
14897335 6 18412262843649304358
15188451 53 15575009424440673785
15196674 1 18410856551171408139
15475509 35 16444188608530237346
15536298 74 18341614780621266374
18186145 218 18200038334976711317
19784866 170 18260832604872084292
204376 136 18412827971483473595
20645477 56 18409447007213442788
20645477 70 18059580135707978926
21267235 1 18339089185227315778
21652331 79 18408322164190347381
22854114 59 18408606937759775257
23227448 37 18339923813447549429
23402539 116 18343858935366953589
23402655 69 18202561756943481125
23558518 356 17755864460828119816
23559900 14 18201721748115305758
25147074 1 18339342137363474814
293599 30 18412829101080997432
335352 9 18411418376571405062
34934 24 18411133649866360706
350125 39 18268151049040548689
3545911 37 18413393150598774560
4214541 1 18410855481729780720
474 4 17822578299680240700
495365 180 17346305017130193210
5104073 3 18261398784983739537
59755656 215 18341337700261081300
633830 44 17986394391231785829
69090 78 18412260627862988983
77779 3 18337392647681293777
7808743 9 18337388361356985312
9709674 26 18412549816226774327

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
10.31
2.24
0.66
1.1
0.6
0
-6.04
-0.77
-0.01
0.24
-0.23
-0.05
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.009

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$