6883561
  -OEChem-04262406273D

 41 44  0     0  0  0  0  0  0999 V2000
    3.7202    0.4574   -0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -2.4648    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -0.7806    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -0.6226    0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -0.2836    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    0.5563    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.2015    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.2058    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -1.0020    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407    1.2368    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    2.5940   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -1.8141    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008    2.6176   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    3.2878   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.3738    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084   -0.6122    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    0.6117   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -0.8468    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -1.5598    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -0.6535   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    1.8129   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.2832    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -2.4136   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104    0.5388   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    1.7487   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   -2.9063   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -1.9985    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7911    0.7251    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    3.1328   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   -2.5752    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -1.3846    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317    3.1761   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    4.3619   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.4018   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -2.6211    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -1.5862    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    2.7472   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    0.5206   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.6578   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.6898    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4262   -3.3431   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 23 26  3  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6883561

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
25
24
10
4
21
29
34
6
22
19
16
9
7
33
1
18
31
23
11
13
20
8
26
5
3
27
12
17
14
32
28
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.28
10 -0.15
11 -0.15
12 0.46
13 -0.15
14 -0.15
15 0.48
17 0.14
18 0.05
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.71
23 -0.2
24 -0.15
25 -0.15
26 -0.18
27 0.15
28 0.15
29 0.15
3 0.05
32 0.15
33 0.15
34 0.06
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.51
40 0.37
41 0.18
5 -0.37
6 -0.15
8 -0.09
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 cation
1 4 acceptor
1 5 donor
5 1 16 17 18 19 rings
5 3 6 7 8 9 rings
6 16 17 20 21 24 25 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
006908E900000002

> <PUBCHEM_MMFF94_ENERGY>
45.071

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.95

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041287582094459969
10050765 1 18337673001303132611
10411042 1 18193840569406780611
10462674 296 17406550780753204319
10595046 47 18408321077336787818
10835480 77 18336546014742475692
11101153 10 18335984289261195253
11315181 36 17749111123303733931
11315621 246 17845647191887369463
11497681 19 17415830556212007247
11672396 167 18337381631149319122
11991303 11 17274818090864684622
12236239 1 18410293610208822054
12821665 9 18408604798971576429
13167372 99 18334576807456841208
13631057 29 18343299297508615563
13690498 29 18272643589486113999
13785724 45 17686896121662879698
14933364 13 18409170991667582128
15183329 4 18409730625801107048
15419008 145 17969491621139228128
1577012 14 18334011675406709082
15876981 60 18408045126426732573
16989713 51 17703218646259002199
19427546 20 18409727362142250981
21236236 1 18409449185452750515
21315763 129 18409450293259056612
21315763 28 18409167723371484706
23081809 10 18186799167180646946
23559900 14 18053380998603219611
24771293 8 18186805811970106804
32027 91 17627809516945824662
335507 130 18410580612302170543
34797466 226 18202008685441188596
4073 2 17967823742881233658
4325135 7 18411701023272535503
5104073 3 17894916174498591610
563151 97 18260541191895497435
5969126 39 18341044212234580303
99344 41 18409446952244245786

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
23.61
3.2
0.8
24.74
0.63
-0.18
2.57
-3.71
-6.41
-0.67
-0.77
-0.38
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1130.042

> <PUBCHEM_SHAPE_VOLUME>
272.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$