68828416
  -OEChem-04262400233D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.3991    0.7447   -2.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.4480   -1.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -0.2652   -0.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    2.4117    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -2.2916   -1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -0.2857   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -1.3030    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -1.2790    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -1.9302    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.6163    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    0.6209   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    0.5920   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    3.3991    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -1.4310    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    1.5491   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    0.4447   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -0.6050    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    4.6320    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    2.8011    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -1.5591    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -1.9846   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -1.8678    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -2.2249    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.7663    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    1.3601   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    3.6978   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -2.2098    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.3344    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.0872   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -0.7033    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    5.3996    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    5.0649    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    4.3841    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    3.5357    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    1.9362    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    2.4594    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -1.2723    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -2.0578   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.8286    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044   -2.4745   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68828416

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
35
18
23
22
29
40
39
36
26
28
14
24
34
4
25
21
30
3
32
11
27
8
13
17
37
20
2
38
16
9
33
5
31
7
12
19
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.05
11 0.65
12 -0.18
13 0.3
14 -0.11
15 0.63
16 -0.15
17 -0.15
2 -0.57
20 -0.15
21 0.16
22 -0.15
23 0.16
24 0.15
25 0.15
27 0.15
28 0.37
29 0.15
3 0.33
30 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
5 -0.62
6 -0.24
7 -0.05
8 -0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 5 acceptor
3 13 18 19 hydrophobe
5 3 6 7 8 9 rings
6 3 8 12 14 16 17 rings
6 5 10 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041A3D0000000001

> <PUBCHEM_MMFF94_ENERGY>
53.7668

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.774

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18050010982610897785
11578080 2 16516226505642696566
11680986 33 17822866397707713275
12716301 132 16589961873009778405
12788726 201 18122633756006109074
13134695 92 18341328920540787167
13140716 1 18113631084021652651
13294875 104 18196944476791880124
133893 2 17974816722464033830
14178342 30 17684090566660428955
14866123 147 16752689357534615619
14955137 171 18341343227014195934
15230672 131 17759245485941226756
16945 1 17827073227705271991
17804303 29 18113904823551318231
17980427 23 17489311828491656313
17980427 26 18055631977993690973
20510252 161 17900533480742353042
20600515 1 18189051993306892894
20691752 17 16660640782566860235
20905425 154 18189353413911415950
21033648 29 17488162813255709371
21041028 32 18340207375578093864
21731228 192 17690274232723691464
22182313 1 17604692478888219191
23419403 2 18117531025246464652
23557571 272 18121214278026613166
23559900 14 17821732784261114059
2748010 2 17895190043536860207
35225 105 17189270296417853192
5104073 3 18263660588446488651
56638632 10 17768503312804507032
5895379 119 17128766525568812865
69474 34 18337939139156597914
7364860 26 18339087093578067215
81228 2 17831591868207931766
84936 31 18130216172685078538

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
6.6
4.35
1.68
5.89
5.77
0.43
-3.69
-1.38
-4.62
-1.82
-0.58
0.42
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.505

> <PUBCHEM_SHAPE_VOLUME>
243.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$