54715987 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 9 8 8 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 1 1 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 22 13 40 11 6 11 14 6 7 8 9 10 26 27 28 29 30 31 32 33 34 13 35 12 13 15 16 17 18 19 20 36 21 37 23 38 24 39 22 41 22 42 25 43 25 44 45 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 -5.311 2.7939 0.6647 -0.6705 -1.9953 -0.6958 -1.6998 -2.7316 -2.8773 0.4514 0.559 1.8246 1.7293 -1.8713 3.1265 -2.4278 -2.4769 3.7528 3.7335 -3.5899 -3.639 -4.1956 4.9863 4.9668 5.5932 -1.2395 -1.1117 -2.643 -3.5472 -2.0571 -3.2485 -2.2888 -3.5788 -3.5204 0.5177 -1.9609 -2.0342 3.2918 3.2574 2.4805 -4.0226 -4.1055 5.4739 5.4395 6.5535 2.8544 -2.5509 1.7085 -0.2276 -2.3886 -1.6332 -3.894 -1.9691 -2.0739 -2.3308 0.4792 -0.3393 -1.6781 0.5702 0.3479 0.9991 0.9127 0.6065 0.7404 1.7705 1.684 2.1129 1.2575 1.3914 1.6499 -4.2715 -4.1932 -4.4512 -1.2625 -1.6355 -2.8413 -1.8854 -1.2525 -2.9337 -3.409 0.7446 0.6246 0.3074 0.5465 -3.4683 2.1057 1.9586 1.459 1.6972 2.1569 0.0008 0.1435 -0.0264 0.0169 -0.0402 0.0673 -0.0861 -1.3211 1.1771 0.1049 -0.0149 0.022 0.0955 0.0128 -0.0058 1.2179 -1.1961 -1.225 1.1871 1.214 -1.2001 0.0049 -1.2514 1.1609 -0.0584 0.8357 -0.9628 -0.1753 -1.1624 -2.1168 -1.7466 2.0827 1.0256 1.4077 0.1269 2.1659 -2.1459 -2.1633 2.1452 0.2021 2.1519 -2.1414 -2.2006 2.0896 -0.0788 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E65300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.6427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17617940678431892418 10493431 412 18410013217442700181 10498660 4 18342177782578778856 1100329 8 18266737970372608250 11135609 187 18337375068876491605 11405975 8 18410011010145982378 12107183 9 18190446183352920242 12173636 292 18341051818073041573 12236239 1 17460019903126134064 12293681 160 17845931823691468377 12390115 104 18341062872960152369 12403814 3 17458340844958212957 12788726 201 17975422630843873238 13140716 1 18336826377539350626 13224815 77 18335138722027608554 13540713 4 18339096911868583274 13540713 5 18337655452166799514 14142880 1 18261387879998477415 14178342 30 18337386136495036042 14251764 38 18126558157819576680 14790565 3 18196940959235276873 15342168 16 18336549305062107485 16087824 20 18339922736693484167 16752209 62 18266450087267346226 16945 1 18266457805023176038 17980427 23 17531812475817004292 204376 136 18337392634880787913 20739085 24 17975152945199481833 21033648 29 17750511767593999621 21236236 1 18339078302112146340 21279426 13 18271538520376353062 21756936 100 17488763193469027833 22182313 1 18270418151548929414 2334 1 18410011039667720066 23557571 272 18200887282639366076 23558518 356 17972319782880904873 23559900 14 18271815614507390876 25147074 1 18336812131180230818 2748010 2 18338527351897073047 283562 15 18192988450924385002 335352 9 18338517414128519582 34934 24 18408039589443461752 350125 39 18265340688535216593 469060 322 18117012167712088995 474 4 18125720085224280819 5048184 11 18410013217126078588 5104073 3 18334285492699220880 53917941 68 18411972577106699533 56616090 163 18411707560597401046 59755656 520 18412262809310665260 6034566 193 18260840327075908277 633830 44 17914622648726587637 7808743 9 18335986449803902660 9862522 239 17967522459045874829 9981440 41 18410282636103703474 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 490.49 10.36 3.62 1.22 9.37 2.3 0.05 -8.5 0.2 -4.22 -0.06 -0.04 -0.31 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1073.696 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 268.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.19 10 -0.15 11 0.62 12 -0.01 13 0.08 14 0.12 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.45 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 6 -0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 donor 1 3 acceptor 4 5 7 8 9 hydrophobe 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 4 6 10 11 12 13 rings 25 0 0 0 0 0 0 0 1 3