5280385
  -OEChem-04242417103D

 46 46  0     0  0  0  0  0  0999 V2000
    2.8135   -0.0661   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    2.0586    0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    1.8269   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.6598    0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -0.8888    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -0.3633   -0.2092 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.8123   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    0.1526    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435   -1.5411   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803    0.7474   -1.2187 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    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.2694    0.1670 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    1.0145    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.8475    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.4158    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    0.9424    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -1.3209    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -0.4260    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    2.1403   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -3.4041   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -1.1884   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.6434    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    1.1330    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -0.5773    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970    0.2630    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213   -1.9000   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   -1.2040   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -2.3258    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    0.4240   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.6709   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8603    0.9210   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    0.7377    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    1.1712   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.7778   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    2.0690    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.5724    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    2.4840    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -1.8532    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    2.6068   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    1.2400   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    2.8482   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -4.4443   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -3.0174   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -3.3716   -1.2560 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  0  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>
5280385

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
35
30
54
64
6
41
28
46
55
4
27
67
32
63
73
50
9
11
29
38
60
8
31
49
14
40
69
17
45
2
43
48
58
39
47
76
61
3
7
13
56
16
52
72
19
33
22
59
23
10
24
5
75
37
62
18
44
15
53
65
25
42
21
36
74
34
26
12
71
20
68
70
66
51

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0050928100000001

> <PUBCHEM_MMFF94_ENERGY>
88.3074

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 18408885127065249559
10835480 77 18342451565359045096
11315181 36 18131917056806465776
11524674 6 17275103933596560847
11719270 70 18271805688659134878
11796584 16 18412826872140780890
11809386 21 18261669376334610227
12091667 2 17603872186735855313
12236239 1 17676489436782499168
12516196 113 18131350804682557216
12616971 3 17022911159383691598
12643181 29 18412259506908244646
13288520 33 18411420626960006129
13964095 4 18187646864580459228
1420 363 17704076188076705696
14251751 18 18271810176414304874
14251752 14 18040713641272131620
15042514 8 18192153918443282299
15183329 4 18187645769548388984
15419008 91 18340468025060856840
17093844 174 18408318895461649201
17492 89 18049443935537828659
18927931 339 18410015481022372875
21267235 1 18335145327871874483
21315763 178 17822003195301545146
21623969 137 17275110522667041382
21709351 56 18186799209766232229
220451 1 18186803556858451306
22224240 67 15697989718608560694
23035841 295 18410014325565049962
23081809 10 17675925422004047624
23198884 109 16805044029640592529
23402539 116 17530685407315001108
23536379 177 17894915118374635200
23559900 14 18343294894455195448
249057 3 18408039607203891509
3004659 81 18260270742320770952
335352 9 18410855452366928653
397830 11 17702370940121009538
4073 2 18041003990115467482
4214541 1 18410575097949180425
5104073 3 18058735834856917960
559249 180 18408039598312847707
59755656 215 18340485569547807262
6327066 14 17606388862348623733
999808 66 18041294243868311323

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
20.5
2.5
0.93
31.21
1.76
0.16
2.06
3.73
-4.49
0.56
0.36
-0.16
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.218

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$