445354
-OEChem-02282312443D
51 51 0 0 0 0 0 0 0999 V2000
8.2309 1.0896 1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 -0.7529 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8652 -0.0058 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 1.4800 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 0.0258 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 2.1131 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5265 1.3155 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 -2.1475 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 -0.9426 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 -0.7068 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 2.1331 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 -0.1585 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -0.8224 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 -2.2702 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 -0.1038 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 -0.5477 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 0.2624 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3345 -0.0870 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 -1.4939 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 0.8629 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7425 0.7566 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5908 -0.4394 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2944 -0.1331 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 1.6479 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 1.9667 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 3.1128 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3197 2.2521 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8695 -2.0780 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -2.8411 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6470 -2.6130 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9535 -1.4288 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 -1.5728 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 0.0123 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 -1.7305 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 2.7968 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8205 1.5315 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 2.7639 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 0.8581 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 -2.7136 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -2.8781 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 -2.3789 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 0.9392 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 -1.5740 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 1.2896 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -2.2157 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 -1.6833 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 -1.7140 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 1.8551 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1527 1.4805 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -0.2276 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9099 0.4112 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 51 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
445354
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
9
2
20
26
15
19
18
16
13
14
7
3
4
29
12
6
11
10
25
24
22
8
28
5
30
23
17
27
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.29
21 0.42
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.14
51 0.4
6 0.14
7 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0006CBAA00000001
> <PUBCHEM_MMFF94_ENERGY>
47.6952
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333731347460566496
11315181 36 17023188257646276295
12091667 2 18408886256298990854
12596602 18 17748823008465975992
12616971 3 16226343555040085879
13073987 5 18187079512807643010
13288520 33 8862940576693600807
13403585 85 18333732411816085269
13964095 4 11455895758300976746
14251764 18 17676206901465831332
14341114 176 18114750330195640711
14729087 3 18202561778903731344
14844126 61 17677063459578770771
14849402 71 17386580197029066716
14933364 13 18411421704965109972
15183329 4 13326856613035344236
15716309 27 14634870855600476864
17093844 174 18409165519815703345
17780758 139 17023190439901119753
17844677 252 18409175398182572284
17980427 23 17894922840662400911
18643901 69 10591753287019053105
18927931 339 18113627789623578271
19377110 9 17023176111769095880
19489759 90 17603867810142743785
20281389 69 18342455950662351336
21033648 29 18271513269657042976
21756936 100 18341604949504812878
23198884 109 14405185062464387101
23402539 116 18040436607597527743
23559900 14 17899718781560731639
2916195 48 18343017809372273986
328310 630 16486974059368672288
4073 2 18187091667444304370
5104073 3 18115308865044222394
5364581 5 18189902096010158656
59682541 35 18410582803568552025
9953998 17 18333452036725574809
> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
20.86
2.07
1.11
37.99
0.01
0.36
6.34
6.39
-2.21
-0.45
-0.49
0.02
1.58
> <PUBCHEM_SHAPE_SELFOVERLAP>
848.515
> <PUBCHEM_SHAPE_VOLUME>
252.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$