102440990
-OEChem-03252319503D
57 60 0 1 0 0 0 0 0999 V2000
-0.9741 -2.7698 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1962 -0.7736 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 -4.6972 -0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 -5.8443 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -1.7547 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 -3.8379 0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 2.5655 -0.2347 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.8687 0.0000 0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 4.4264 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4835 2.1958 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 1.6395 2.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 2.4499 -2.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 -3.9249 -0.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0374 -4.7595 -0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3493 -2.6194 -0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2287 -3.9080 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0077 -1.8990 0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3759 -4.6882 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 0.2561 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 1.5725 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 0.1335 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 1.2363 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 1.7374 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 2.4173 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 1.1333 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 3.4881 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 2.0187 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 1.6106 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0332 2.2065 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 3.3821 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 1.7650 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 2.1733 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 2.0464 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2607 1.0222 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -3.7282 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -5.1897 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 -2.8102 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 -3.5563 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 -1.5644 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 -5.5659 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 -5.0052 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -4.8732 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4565 -5.4731 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -1.5622 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 -4.3524 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 -0.7834 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 4.4016 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 2.1159 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 1.4005 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1177 2.1277 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 0.1231 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1423 4.1806 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 1.4429 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 2.5004 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3174 1.3029 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0284 0.5888 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0836 0.2841 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 31 1 0 0 0 0
11 53 1 0 0 0 0
12 32 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 32 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
M CHG 1 7 1
M END
> <PUBCHEM_COMPOUND_CID>
102440990
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
31
7
4
40
22
28
34
11
20
23
24
42
17
15
2
13
8
33
29
10
12
16
18
5
9
26
21
32
35
19
30
3
37
41
27
39
6
14
25
36
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.36
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 0.09
2 -0.36
20 0.85
21 -0.18
22 0.03
23 0.09
24 0.92
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 0.08
33 0.08
34 0.28
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
53 0.45
54 0.45
6 -0.68
7 -0.87
8 -0.53
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 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 8 donor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 24 25 26 29 30 rings
6 23 27 28 31 32 33 rings
6 7 19 20 21 22 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
34
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
36
> <PUBCHEM_CONFORMER_ID>
061B201E00000001
> <PUBCHEM_MMFF94_ENERGY>
116.6195
> <PUBCHEM_FEATURE_SELFOVERLAP>
96.523
> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18269557316392622047
10675989 125 16027887951457034277
10940486 97 18190467254352412588
11045515 52 16967460287965655316
12788726 201 17756993672291871704
13004483 165 17617367824377987928
13540713 4 17971765376678030953
13692114 37 18268972302316273995
13757389 114 18334864969096934092
138480 1 17690280404517426670
13911987 19 17615998524496195142
14117953 113 18051418659086465695
14363568 33 17907594527736922835
14955137 171 16827298944136344873
15042514 8 18193278726552251177
15230672 131 18409168793425028782
15439362 3 18266456495058111836
15664445 248 17619911660355937831
15775530 1 17971786331210908777
15927050 60 18413106147730518663
19311894 1 17763739193493665951
20028762 73 18055918938429283927
20775438 99 18272079475064202647
21033648 29 18270666654210090752
22033318 11 16753010995220446083
22149856 69 18192448390160401273
23559900 14 17976255738667237425
24771750 20 18119263769962735285
3103668 31 18120363522636291399
3298306 158 18341614789369690420
38695281 34 18410010996686047788
4017518 198 18412266100178897350
508706 21 18269564999598426662
5265222 85 18337681918525437020
5385378 56 18268718208057477225
581034 39 18336553789008010101
653340 110 18124869320843324800
6669772 16 18342459188513772540
> <PUBCHEM_SHAPE_MULTIPOLES>
629.27
10.07
8.28
1.25
1.7
14.1
-0.12
-13.37
0.35
-3.48
2.45
1.28
-0.62
1.73
> <PUBCHEM_SHAPE_SELFOVERLAP>
1373.941
> <PUBCHEM_SHAPE_VOLUME>
338
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$