64962660 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 17 8 8 7 7 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 17 10 11 6 10 12 7 11 26 8 11 22 9 10 23 13 14 24 15 16 25 17 18 27 28 29 30 31 32 34 35 36 33 37 38 19 20 39 21 40 21 41 42 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 6 4 8 11 22 3 1 7 5 9 10 23 3 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 -1.8685 0.2575 1.9575 -0.2344 2.3558 0.2721 2.1045 0.4142 2.9891 0.6246 1.5845 -1.6414 1.3292 -0.9543 4.467 2.6727 -2.4728 -2.1638 -3.8266 -3.5177 -4.3492 -0.4239 2.3224 0.8596 2.7951 3.2545 2.3709 1.3291 0.9954 -0.8432 -1.6274 -1.4509 2.8545 4.7971 4.6853 5.0863 3.3142 1.64 -1.5272 -4.4882 -3.9242 -5.4033 0.7626 2.014 -2.2263 -0.0152 -0.2154 -1.3867 0.6077 -2.1841 1.8484 0.9797 -1.3181 0.2501 -3.3903 -2.6329 1.4592 2.719 0.611 0.1355 0.8574 0.3817 0.7428 -1.9047 0.0082 -1.5681 2.4413 -0.1626 -3.096 -4.023 -4.015 -3.2096 -1.8127 -3.282 2.1942 1.0129 0.7563 2.3487 3.608 3.0783 -0.1391 1.1393 0.2938 0.9348 2.3672 0.9722 -1.8132 -0.1028 -0.7805 -0.3096 0.3836 0.9833 0.3643 0.4115 -1.0724 -0.3043 0.7759 1.4943 0.3719 -0.8514 0.7558 -1.5925 0.5278 -1.8206 -0.7605 -0.9839 1.2742 1.7727 1.2676 -1.2482 0.6134 1.6714 -0.0597 2.4196 1.7151 0.7641 -1.7953 -0.571 1.1828 0.5349 -0.8504 -0.8584 -2.4298 1.343 -2.8239 -0.9383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF406400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.4958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17609541260093173199 10871710 139 16237894225079803004 11582403 64 16229377133623116591 11725454 13 16589958664811405823 12553582 1 17836656223161025911 12592029 89 18261379044981678800 12716301 132 18049991492196229130 12730499 353 18259984843417034109 12788726 201 17473803492044703858 13009979 54 16915666869469082327 13134695 92 17682660836329928443 13140716 1 18410857702655082578 13149001 5 18193869013962488486 13380535 76 18341614862515691300 13583140 156 17241046629809309824 14251764 3 17894627045784715652 14787075 74 18126570244094164451 15309172 13 18260827150226961453 15852999 172 18339359777009722664 16752209 62 17977369857331009898 16945 1 18335985250927323566 17349148 13 18272086106635553544 1813 80 17768527188358763550 18186145 218 18408889529095654212 18219364 16 18261964040965586369 19765921 60 18341319080881500947 204376 136 18261107517012153148 20600515 1 17050746146264544393 20645477 70 18271517590546850765 21524375 3 18340758359974025404 22112679 90 17700128799166565675 22182313 1 17984164788030502454 2255824 54 18340767022791446039 22907989 373 17616542095292965124 23419403 2 17909029583009868286 23493267 7 18191307281061212688 23557571 272 16805614625110625633 23558518 356 18198081221359445544 23598288 3 17834390508222572236 23598291 2 17916031149023590801 238 59 18410290311510174615 25 1 18342173396905356252 2748010 2 18126869293976661222 298252 57 17774713285631374214 34934 24 17846779581516072041 352729 6 18196945572151010896 394222 165 18340190943059489546 404807 14 15764464928882862718 4340502 62 18336555979889269283 474 4 18411980277714178693 495365 180 17678444274194134455 633830 44 18341339915847345533 6992083 37 16767626330260539955 77492 1 17774716464239410761 81228 2 17255944092988906705 9981440 41 16334943662677463288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.34 6.42 3.11 1.76 1.41 2.41 0.1 -4.56 -1.17 -2.64 0.56 1.05 0.21 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 854.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 31 7 6 10 9 3 13 14 30 4 2 20 23 16 8 24 17 19 5 27 18 28 29 32 12 15 22 11 21 25 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 10 0.57 11 0.57 12 0.12 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 26 0.37 3 -0.57 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.36 7 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 5 donor 3 8 13 14 hydrophobe 3 9 15 16 hydrophobe 6 12 17 18 19 20 21 rings 6 4 5 6 7 10 11 rings 21 2 0 2 0 0 0 0 1 6