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89287
  -OEChem-09042102023D

46 46  0     0  0  0  0  0  0999 V2000
    2.8135   -0.0661   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    2.0585    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.8271   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -2.6597    0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -0.8887    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -0.3633   -0.2093 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.8123   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    0.1523    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435   -1.5410   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803    0.7476   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    0.3559    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.8918    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.2694    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.5143    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    1.0144    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.8476    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.4158    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.9425    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.3209    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -0.4260    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    2.1407   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -3.4046   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -1.1881   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.6435    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    1.1327    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -0.5777    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    0.2627    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -1.8997   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -1.2039   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -2.3259    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4123    0.4243   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.6710   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    0.9212   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    0.7374    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    1.1713   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.7778   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    2.0689    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -1.5725    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    2.4840    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -1.8530    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    2.6073   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    1.2405   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    2.8487   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -4.4447   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -3.0183   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -3.3722   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  3  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
89287

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
35
30
62
11
48
53
4
6
61
64
73
2
40
9
45
28
29
72
66
50
17
58
32
41
31
75
8
14
24
27
43
39
46
56
71
51
13
7
3
19
47
16
68
38
54
37
22
33
10
59
57
74
5
44
23
60
18
42
63
21
36
25
15
52
34
26
12
70
20
67
69
65
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.5
11 0.28
12 0.71
13 -0.14
14 0.03
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.57
20 0.08
21 0.28
22 0.28
3 -0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.45
5 -0.53
6 -1.01
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00015CC700000001

> <PUBCHEM_MMFF94_ENERGY>
88.3025

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 18408885127065249559
10835480 77 18342451565359045088
11315181 36 18060140937750523248
11524674 6 17275103933596560847
11719270 70 18271805688659134878
11796584 16 18412826872135506146
11809386 21 18261669376334610227
12091667 2 17603872186730580561
12236239 1 17676489436787780416
12516196 113 18131350804682557216
12616971 3 17022629684406980942
12643181 29 18412259506908244646
13288520 33 18411420626959999633
13533116 47 13182751304122871428
13964095 4 18187646864617375988
1420 363 17704076188076705696
14251751 18 18271810176414304874
14251752 14 18040713641266856868
15042514 8 18192153918443282299
15183329 4 18187645769548388984
15419008 91 18340468025060856840
17093844 174 18407755945524078113
17492 89 18049443935537828659
18927931 339 18410015476732680331
21267235 1 18335145327871874483
21315763 178 17822003195301558138
21623969 137 17275110522667041382
21709351 56 18186799209766232229
220451 1 18186803556858451306
22224240 67 15625932124570632758
23035841 295 18410014325565049962
23081809 10 17675925422004047632
23198884 109 16805044029640586033
23402539 116 17530685407315001108
23536379 177 17894915118374635200
23559900 14 18343294894455188952
249057 3 18408039607214434525
3004659 81 18260270742320770952
335352 9 18410855452366928645
397830 11 17702370940121009538
4073 2 18041003990115441498
4214541 1 18410575097949180425
5104073 3 18058735834856917960
559249 180 18408039598312847707
59755656 215 18340204094581646110
6327066 14 17606388862348623733
999808 66 18041294243873586075

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
20.5
2.5
0.93
31.21
1.77
0.16
2.06
3.73
-4.49
0.56
0.36
-0.16
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.235

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xafc6ac50>