26701
  -OEChem-04252410133D

 28 30  0     1  0  0  0  0  0999 V2000
    0.3893    0.0191   -1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -2.4587    1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.4516   -0.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.2104    0.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    0.1784   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    1.2286    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    0.7733    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -0.2834   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.8787   -0.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0971   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -1.6219    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -0.6869   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.2235    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    0.0440    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.9542    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    1.3643    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -0.8317   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    2.2233   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    0.9134   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    0.1498    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.4626    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.1497   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -1.5522   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -1.7153   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.7128    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -0.4153    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    2.9814    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    1.9330    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26701

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
14
20
15
21
26
3
27
17
9
18
7
2
24
13
29
25
28
11
12
5
4
6
10
19
16
8
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.14
11 0.72
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 0.1
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.62
4 -0.66
5 0.07
6 -0.2
7 -0.2
8 0.65
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000684D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.1155

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 13767925723675823901
10465860 71 10303806592449140625
11046707 91 8214146256790905484
11132069 177 18409170999962020397
11543360 7 16486964111654565757
11715629 250 18272090452778486317
12119455 92 17313094259375034447
122479 349 18342176704420330252
12251169 10 17822008748530630732
12346645 44 18410855426000668439
12596602 18 17458626756720763904
12788726 201 17465399894551097922
14178000 29 9079106761252392970
14787075 74 18341329006751414649
14943859 89 17846778516031431334
15048467 5 16056892329537328075
15209294 21 18410009927149377436
15536298 74 18340489950245819550
15775835 57 18341615871711719137
18186145 218 18337674109730904894
193927 3 8213849427311789065
20281475 54 8502381039869024900
20374829 77 8862944961444065172
204376 136 18186241740217388990
20645477 56 17917993910122060884
20645477 70 16271943592705772852
20871999 31 16343690059070256589
21069387 34 13407372831883144529
212916 134 18341316869289952610
21524375 3 18411138030416621550
22079108 93 18410575110796866731
22854114 59 18113617867752921028
22926399 37 15195287577196903378
23402539 116 18341042021010072607
23403322 49 11314025768574306601
23500284 214 18413111679774457152
23557571 272 17632020865390759951
23559900 14 17630892595110908686
2916195 48 18059565927856040888
34934 24 18342172216575307421
351380 180 18273492390550135616
4028521 119 17918275342001782328
474 4 18408325497021587676
5104073 3 18264497183118048121
633830 44 18342456989395714278
7364860 26 18053948355150719855
76465 3 13696450922915471673

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
8.82
1.86
0.97
5.75
0.26
-0.04
-4.97
-1.23
-0.8
-0.56
0.37
0.11
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.253

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$