3082445
-OEChem-12282222283D
56 58 0 1 0 0 0 0 0999 V2000
-0.5651 -2.1625 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 2.6549 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -1.0677 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1096 0.2498 -0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8762 -2.2813 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 -1.1194 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 0.2754 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 0.0303 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 1.4321 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 1.3371 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -0.9215 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 -3.5809 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 -2.4834 -1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 1.4638 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 -0.9137 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 2.5303 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 0.2801 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 1.4679 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 0.2811 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 0.0775 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9560 0.0187 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 2.9489 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -0.2098 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3433 -0.3078 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 -1.0371 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 0.2630 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6926 -2.0624 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -1.0466 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -0.2507 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9409 0.1592 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 2.4255 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6022 -3.4809 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 -3.8691 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 -4.4114 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 -2.6286 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -1.6427 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 -3.3622 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -1.8504 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4925 2.3670 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8922 2.7012 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4699 3.4453 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 2.3996 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 1.2236 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -0.5012 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 0.8911 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 -0.8519 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 0.9541 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 -0.7915 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 2.1543 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 3.0860 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 3.8808 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7912 0.6118 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6163 -1.1334 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4847 -1.1426 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9958 -0.4696 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6626 0.6124 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3082445
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
8
5
4
3
2
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.28
11 0.08
14 0.08
15 -0.15
16 0.14
17 -0.14
18 -0.15
19 0.14
2 -0.36
22 0.28
31 0.15
38 0.15
4 0.28
42 0.15
5 0.28
7 -0.14
8 0.14
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
3 5 12 13 hydrophobe
4 19 20 21 23 hydrophobe
6 1 3 4 5 7 11 rings
6 3 4 6 8 9 10 rings
6 7 11 14 15 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
1
> <PUBCHEM_CONFORMER_ID>
002F08CD00000001
> <PUBCHEM_MMFF94_ENERGY>
71.6314
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270120111289592001
10382601 240 18048886195674760257
10411042 1 18051130599550545323
10493431 412 18340206293932085817
1100329 8 18410012173665641561
11524674 6 17132110239260463886
11578080 2 12821922347587695153
12011746 2 18409719673776277253
12236239 1 17676487233712053272
12390115 104 18200881677944545185
12553582 1 18188188988416498634
12643181 29 18343581825016064222
12788726 201 18041269977266197800
13009979 54 18265618865214349353
13140716 1 18265602350680020200
13402501 40 18131073706298685350
13914758 101 14189304716221062202
14790565 3 18338239241195948633
14856354 85 17530974604310860803
14910302 57 18269001899758863774
14955137 171 18187938325430122593
15042514 8 18196089070279549979
15183329 4 18408599254469607546
15420108 30 18199176288492024599
15685185 35 16590302898562909380
15849732 13 18333733515944440397
1601671 61 18409449141996909281
16945 1 18336834199254674707
17093844 174 18131066056956435570
17492 89 17978508968214681635
17804303 29 18341890844028894017
19141452 34 18201998871636232294
19591789 44 18122622743340898531
20681677 155 18411979157096635650
21033648 29 17917417736117375233
21267235 1 18337392742297311451
21781055 127 17702131147570343433
23402539 116 18334856143481673270
23557571 272 18343305873002909710
23559900 14 18202274845308573888
2748010 2 18265610979881019847
3004659 81 18409167723851357304
335352 9 18409726283820707623
350125 39 17977101262887145962
4073 2 18336265756354625922
484989 97 18191857041750790951
5104073 3 18339348782247023296
5265222 85 18200316653811992070
559249 180 18342175561959100990
59755656 215 18272655606862695510
6328613 192 18411140264164164512
7226269 152 17917433094451336337
> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
14.02
3.18
1.1
32.71
0.74
0.39
-0.77
0.04
-4.56
0.75
0.07
-0.13
-0.56
> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.59
> <PUBCHEM_SHAPE_VOLUME>
274.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$