6036769
  -OEChem-04252402273D

 42 43  0     0  0  0  0  0  0999 V2000
    7.5158    2.1466    1.3917 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -0.1696   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -0.9393    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -4.1724    0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862    0.8291    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    1.6088   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.3005   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.5401   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    0.0347    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.8642    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -1.3565   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.4840    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.9764   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -1.6975    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    1.9784   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2658   -0.3149    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    1.3650   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    2.7036    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -0.7870    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    0.6540    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    2.3340   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018    3.0142   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -3.0658    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    1.5410    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    0.3408    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    0.9125   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    2.0379   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -0.8207    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.6943   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.1770    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.0221   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.8785    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -1.3432    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    1.7069   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    3.2372   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    3.4243    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.2275   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012    0.3650    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    3.3632   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1698    3.4639    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437    2.5812   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288    3.8060   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 23  3  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6036769

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
55
81
49
67
59
41
21
63
30
2
94
15
5
44
68
72
43
19
57
28
38
78
20
92
82
6
90
88
22
9
64
71
42
91
24
85
12
47
61
40
73
18
70
46
17
80
52
58
26
86
53
62
25
14
31
93
11
75
4
34
83
77
23
66
39
84
45
65
37
7
60
32
95
35
56
76
50
8
69
79
89
16
74
13
87
10
29
27
48
3
33
36
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.04
15 -0.14
16 -0.15
17 -0.15
18 0.34
19 -0.05
2 -0.36
20 -0.15
21 -0.15
22 0.14
23 0.49
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.56
5 0.28
7 0.03
8 0.08
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
6 7 8 10 11 12 13 rings
6 9 15 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
005C1D2100000001

> <PUBCHEM_MMFF94_ENERGY>
70.8933

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 18261100830603096938
12342043 65 11097848619143252478
12403259 118 17604446183693230527
12760667 363 7925638782286872691
12895836 83 18410009953124903419
12895837 130 18271525390002004813
13402501 40 18412263934566261945
13668630 136 11743831452873938469
13673619 4 10881396535132136294
13911987 19 16701749340623136318
13955234 65 17828209796775745203
14123256 34 9295287248448127212
14251764 30 9223228537808048156
14347332 77 11095900232772157878
14598715 104 18058720442469978760
14739800 52 18334566928578360744
16126227 98 18411422834425633313
1768 4 18272099305402753801
20281389 69 18407760339718557840
21033648 29 18335426763529254027
21095086 4 10809613789137465152
21267235 1 10375866390496401085
21424621 283 18408887330019663979
21756936 100 18338230565435694783
23522609 53 17242183560051810764
25122255 55 9079117782207435764
270888 7 18410291393689205749
2748736 6 18410005524766142836
2838139 119 18270675497879334388
2916195 48 18411421713080394831
3472631 163 18410294713577398748
44249763 50 17702653501597864420
465052 167 11025801994245829522
5104073 3 17821726143872507562
59682541 35 18260843605253930001
59682541 52 16916795011569906582
5969126 39 17983292922238916175
6327066 14 18410853257137019333
636775 72 18268425922885517656
636775 8 11314572197070565480
67856867 119 17972880264072351315
77188 2 17183622092539455539
7808743 9 18408602595178606426
9981440 41 18114192900056540851

> <PUBCHEM_SHAPE_MULTIPOLES>
450.22
19.52
3.65
1.02
6.77
0.96
0.15
-25.17
-1.74
-0.72
-0.62
1.22
0.16
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.509

> <PUBCHEM_SHAPE_VOLUME>
252.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$