35746181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 20 20 20 21 21 22 23 23 24 24 26 26 27 19 21 9 10 25 25 7 8 11 19 22 9 28 29 10 30 31 32 33 34 35 12 13 15 36 16 37 15 16 17 38 39 18 40 19 20 25 41 42 22 23 24 26 43 27 44 27 45 46 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 17 14 40 18 19 20 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 3.0202 -6.6019 3.8744 5.452 -4.1444 1.8376 -4.4695 -4.8772 -5.9823 -6.3683 -2.8612 -2.4084 -2.0344 -0.302 -1.1289 -0.7548 1.0324 2.2135 2.2882 3.5309 2.7228 2.0795 3.0362 1.7389 4.3707 2.6881 2.0478 -4.0274 -4.0657 -4.5206 -4.7271 -6.2324 -6.4 -6.7885 -6.9047 -3.0426 -2.3501 -0.7908 -0.1333 1.0505 3.3846 4.0654 3.536 1.2383 2.9216 1.7847 -0.5873 -1.0736 2.6 1.5968 0.2662 -0.3752 -0.4609 -0.1707 -0.519 -0.2452 0.8078 1.7547 0.401 1.8878 2.2948 0.941 2.451 1.781 0.311 2.5126 -2.041 -1.7261 -3.3646 -2.775 2.2117 -4.3837 -4.095 0.0073 -1.4779 -1.1641 0.523 -1.1582 0.4759 0.7514 -0.6804 2.0942 -0.3419 3.0334 0.6181 3.5371 3.5988 2.2316 -3.5976 -2.5605 -5.4153 -4.9007 -1.6113 0.2573 1.7312 0.4137 0.0027 0.6708 1.2374 -1.1907 1.4175 -0.8811 -0.1261 0.7926 -1.1733 -0.3829 0.6642 -1.3017 -0.5168 -0.503 -0.3533 -0.6028 -0.733 0.4677 -1.0815 1.3492 0.6359 -0.1914 1.0087 2.1236 1.1587 -1.4896 -2.0265 2.2702 1.614 -0.6987 -1.7302 1.6075 -1.9002 1.387 -2.1331 -0.5926 -0.6525 -1.5175 -2.0167 2.2892 -0.4419 1.6885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0221718500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.4547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17691941063104215960 10090160 65 18338793528231826684 11070050 100 17988065807825148568 11421498 54 18131637781048449720 114674 6 18261117356851131722 11475781 23 17313925443717474773 11578080 2 17825381874280567340 11719270 70 18335134340707428968 12107183 9 17909843033316434729 12553582 1 17616532857208493030 12596602 18 17560528399487649177 12977781 61 16809225365124063670 13533116 47 18412830175265686267 13692114 37 18052811730773849066 14863182 85 18335145327640064828 150020 26 16054080706095249551 15664445 248 17095815381448772973 17492 89 18268430140205083895 17909252 39 18337401430647120154 19319366 153 18342452703065682702 1979834 28 18335420205077458161 20028762 73 18197217164260215542 20511986 3 17846208999658882317 20567600 347 18408039637273391632 20775438 99 17466182437243984765 20775530 9 17899988135812483403 21197605 99 18047198719835577739 21285901 2 17458337533812676213 21421861 104 18341609300179602212 21623969 137 18261115231327194505 21703447 108 18339353068049689113 22224240 67 18269831077096645608 22956985 138 17971742291138891146 23559900 14 18042125371378851109 25222932 49 18128253583522269055 3117164 225 17981620273258660217 3421961 26 18337955588649115759 345986 75 17988083284157721929 4340502 62 18338796826803470677 465052 167 17603859044611034032 5104073 3 18200604601167631833 57359948 33 17603577500956474061 59755656 215 18408888447233251068 6669772 16 18412266173219546206 6673363 416 17908429049233314310 7970288 3 17833271922023490927 86090 222 18115326564631108963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 12.53 4.65 1.45 21.6 4.13 0.05 1.7 1.09 -8.21 0.89 0.08 0.16 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1144.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 28 44 37 18 25 48 10 43 19 47 15 24 53 38 42 34 39 41 30 46 12 22 45 49 7 31 33 6 8 14 52 32 27 17 5 4 16 26 50 35 23 36 40 3 11 20 2 13 29 21 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.18 18 -0.09 19 0.33 2 -0.56 20 0.03 21 0.04 22 0.23 23 -0.15 24 -0.15 25 0.91 26 -0.15 27 -0.15 3 -0.9 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.57 7 0.37 8 0.37 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 3 4 25 anion 5 1 6 19 21 22 rings 6 11 12 13 14 15 16 rings 6 2 5 7 8 9 10 rings 6 21 22 23 24 26 27 rings 27 0 0 0 1 1 0 0 1 1