442619
-OEChem-12282200173D
68 72 0 1 0 0 0 0 0999 V2000
4.1022 -0.1505 0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 1.6742 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 -1.2176 -2.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 0.4773 -2.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6135 0.2457 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 1.6990 1.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 4.7706 0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -0.5384 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 1.5448 -0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 4.9107 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0032 -3.1740 0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -0.1100 3.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 -4.2262 0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3667 -0.6776 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 -0.8951 -0.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2010 -0.3489 -1.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7294 -0.2828 -1.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2014 0.3963 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5217 -0.2233 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6116 1.8301 -0.4204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1027 -0.8225 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 2.5310 0.9362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0732 0.4864 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 3.8669 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4661 0.4110 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8133 3.6647 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3497 -1.9860 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -0.6752 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 2.9227 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8931 0.5092 2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -1.9062 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 -3.1148 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -1.6766 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -2.9148 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 -1.4152 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -2.3912 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 -0.1897 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5404 -2.1433 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 0.0582 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0275 -0.9187 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 -1.9339 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.6429 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 -1.2827 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 1.4711 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8066 -1.2777 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 2.4616 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 2.6886 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8468 4.3086 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 3.0644 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 2.7191 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 3.5215 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 1.5579 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 0.4686 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -2.1054 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8935 0.0520 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8103 -0.7047 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 2.1594 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 5.5959 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 1.4542 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 5.3466 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -3.9045 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -3.7995 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2677 -0.0709 3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -3.3490 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 0.5860 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2254 -2.9060 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5085 1.0156 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5253 0.2168 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 18 1 0 0 0 0
5 56 1 0 0 0 0
6 22 1 0 0 0 0
6 57 1 0 0 0 0
7 24 1 0 0 0 0
7 58 1 0 0 0 0
8 28 1 0 0 0 0
8 33 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 30 1 0 0 0 0
12 63 1 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 30 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 31 2 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
442619
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
9
5
3
12
10
6
8
2
4
13
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.53
12 -0.68
13 -0.57
14 -0.53
15 0.42
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.42
21 -0.14
22 0.28
23 -0.14
24 0.28
25 0.08
26 0.28
27 0.08
28 0.08
29 0.28
3 -0.68
30 0.28
31 0.09
32 0.47
33 0.05
34 -0.14
35 0.03
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.08
5 -0.68
54 0.4
55 0.4
56 0.4
57 0.4
58 0.4
59 0.45
6 -0.68
60 0.4
61 0.45
62 0.15
63 0.4
64 0.15
65 0.15
66 0.15
67 0.15
68 0.45
7 -0.68
8 -0.16
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 1 15 16 17 18 19 rings
6 2 20 22 24 26 29 rings
6 21 23 25 27 28 31 rings
6 35 36 37 38 39 40 rings
6 8 28 31 32 33 34 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
40
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
57
> <PUBCHEM_CONFORMER_ID>
0006C0FB00000001
> <PUBCHEM_MMFF94_ENERGY>
132.1138
> <PUBCHEM_FEATURE_SELFOVERLAP>
132.054
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194120703457012958
102385 1 17905327330175824391
10930396 42 18194938929160006200
1100329 8 18265615566468586291
11607047 74 16768711948782307075
11646440 116 18341342183869782987
12058002 1 17170428176291188559
12664476 115 18060415855435844704
12788726 201 18260830410138612762
12838862 33 18337938057378817791
13140716 1 18191866945022046914
13383665 225 18266482982785870484
13560911 43 18040998466629340153
13617811 41 18408327700239291638
13782708 43 17702962339843438854
14028597 1 17749376049428627595
14068700 675 18335142033110141557
14294032 229 18336837376897886877
14394314 77 18340494374816729601
14400156 260 18263932055700642449
14415361 192 17749653152034256101
15131766 46 15409465896947420688
15183329 4 18334016124887670471
15328829 1 17458621229514266586
15419008 47 17989488532848282792
15439362 3 17977667834205626413
15849732 13 17632297912995056615
16087824 20 18338801114473497069
18608769 82 18343019982467723556
18681886 176 18269832177009381955
19319366 153 17603861226164595418
20642791 105 18262788584471343733
21033648 29 17702649091067541066
21360443 126 18189610541399325949
21641784 216 18042139703706012373
21796203 349 17973762252775853281
22122407 14 15357994381538302494
22311459 1 18408605885556409598
244849 19 17774999021864436918
24771293 8 18057876034001875027
24893992 56 18336265760992809155
283562 15 18409733924330403467
3004659 81 18261679280401925142
3178227 256 18263376922883696603
335352 9 18336829800591258423
3383291 50 18268151032009607123
350125 39 18409451379548224404
469060 322 18337401460812170145
6004065 56 18268986669536260855
653340 110 18339920394801385185
7226269 152 18334853943794039307
> <PUBCHEM_SHAPE_MULTIPOLES>
741.01
16.93
4.81
1.63
2.04
4.77
0.47
-4.84
0.66
-6.29
-0.03
3.88
0.32
0.4
> <PUBCHEM_SHAPE_SELFOVERLAP>
1631.18
> <PUBCHEM_SHAPE_VOLUME>
393.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$