842847
  -OEChem-06202408563D

 43 44  0     0  0  0  0  0  0999 V2000
    7.1899    0.9611   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    1.3773    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.4460   -0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.8636    0.7284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.7049    0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.8227    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -0.4862   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -0.6281   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894    0.9968    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -0.2823   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.6750    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.1949    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.2137    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.6071   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.7816    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2473    0.2762   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    0.5503   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.5013    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    0.3839   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.3349    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    0.0989   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -1.5872    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.8545    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    1.6675   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313    0.2991   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -1.4537   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.1698   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.5730   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    1.9690    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    0.2242    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900   -1.0991   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -0.2526   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.5115    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.2416    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.8221    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    1.8257    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.6337   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.5465    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    0.3415   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    0.2541    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043    1.0748   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080   -0.4444   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1660   -0.4805    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  3  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 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
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
842847

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.3
12 0.62
13 0.08
14 0.03
15 -0.18
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 0.49
3 -0.81
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
5 -0.56
6 0.27
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 5 acceptor
6 1 3 6 7 9 10 rings
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>
000CDC5F00000001

> <PUBCHEM_MMFF94_ENERGY>
45.9646

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16877944953645179864
10299344 5 16415480449854123901
10835480 77 18129942403481259384
11315181 36 14261631746732526723
11638347 137 12396297041173610081
11719270 70 17095237000031148538
12166972 35 14261345877482286930
12236239 1 17132116827349775353
12516196 113 15985101908034470768
13167372 99 14996279193842424988
13288520 33 15769772455897986537
13533116 47 18269274574110700978
13540713 4 18125998518905398995
13685833 64 13758353371534579650
14123256 10 18410011031182871364
14251764 18 16128657448728454965
14251764 46 17775284958647393096
15048467 5 15791732992653892075
15183329 4 17989205927978492566
15348495 7 9006756697237534420
15849732 13 18040999548723521055
17834072 8 18409450293153353724
18006028 8 10303810986622989555
18335252 98 18260272958113004643
20157964 124 16298385730588396152
20281389 69 17603300449648397076
21150785 3 18201717366531174127
21267235 1 17060615621362121273
221357 26 17918274238765016704
22224240 67 12540697028736442761
22956985 138 12965198600404315524
2297311 6 15841831145157863129
23035841 295 15626503882568353301
23081809 10 18340485552019642322
23198884 109 17775288257129574595
23522609 53 16127552491050532880
23536379 177 16558751200025275129
23559900 14 18059004102877901272
23569943 247 17487348040321476543
23576562 1 18188488107614948429
300161 21 18187080663959241626
3004659 81 14764341648279747082
34797466 226 17989207058103569604
3545911 37 18407763633969029898
4325135 7 17561363980732277212
465052 167 13758353384583213152

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
21.7
1.35
1.23
11.54
0.68
0.28
-4.34
6.5
0.24
-0.28
-0.22
0
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.131

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
