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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -3.5919 3.0383 -4.0926 7.5028 -2.5058 1.5513 -0.0929 -0.955 -2.2524 -1.2433 0.3036 -0.9711 0.1673 1.4671 -4.7273 -3.5562 -1.9661 -5.7731 -6.0838 -1.3861 2.0197 1.6608 -3.2929 0.8459 -2.074 3.4793 -3.9903 -3.3889 4.4518 3.8591 5.8038 5.2112 6.1835 -3.4222 7.8204 -3.0205 -2.1189 -0.5942 -1.3634 0.1269 0.4519 2.2828 -4.5097 -6.2291 -5.6753 -6.2023 -6.7502 1.9116 1.4221 1.3467 1.104 -3.7816 0.9313 1.8292 0.4634 -1.5588 -5.0139 3.1516 4.1684 3.1119 6.5568 5.4358 -4.1271 -3.1592 -2.5579 7.4489 7.4765 8.9121 -3.4978 0.4806 4.5527 -0.1662 -2.4921 -1.1261 2.2235 -1.3565 -1.9942 -2.0594 -1.8577 0.1997 0.8961 0.3311 -3.4313 -3.147 1.1131 -2.3722 -3.5964 2.3853 -1.4048 0.5893 1.0175 3.3187 3.5577 -1.0756 2.183 3.433 -1.9317 0.0862 -1.6264 0.3917 -0.4646 5.8033 1.0373 -1.3099 -2.8047 -2.9018 -1.4133 -1.7748 -2.9323 0.8494 -4.0644 -2.2846 -1.4351 -3.4687 -4.3319 -2.4744 -0.8843 1.6014 -0.1052 0.0555 3.8116 2.9629 4.0138 4.5038 2.1021 0.657 -2.8396 0.7607 -2.297 1.3094 6.5832 6.0055 5.8755 1.9203 1.0026 1.1166 1.9486 -3.0836 0.9407 0.962 0.1892 -1.0239 -0.6359 -0.5947 -1.1469 0.7556 -1.3495 -0.5043 -0.8283 -1.2993 -0.1067 0.7733 -0.0806 -0.2967 0.5137 -0.1802 0.3327 -2.7981 0.3869 -0.7578 0.1549 0.5004 0.7253 0.6091 -0.0165 1.1724 0.139 1.3279 0.8112 0.8003 1.6598 -1.5163 -1.8709 1.0125 1.6302 -2.4292 -1.1794 -0.7888 -0.9617 -1.2753 0.2362 1.5825 0.079 0.5596 1.092 -3.076 -3.4346 0.4934 0.2145 -1.065 -1.51 0.0487 1.0833 -4.033 -0.5425 1.5827 -0.266 1.8605 1.1069 -0.2436 1.4694 1.1288 2.6991 1.687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C9800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.2899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18126005111796443837 10411042 1 18267020738487740243 1100329 8 18408889525728926145 11399510 152 18270102588234520674 11445158 3 16055181613523871746 11456790 92 18116445907304864011 11578080 2 17346049869876187075 12166972 35 17677042572361434430 12293681 160 17037582157729361181 12788726 201 18263945374062365751 13140716 1 18339366374401502557 13383665 225 18336284387732624742 13540713 5 17969243225166532380 13692114 37 18198349460069479701 13782708 43 17917440783113222590 14028597 1 17967526866289209611 140371 6 18261680358239158874 14068700 675 18189891092251042995 14068700 686 18343022177370845414 14150022 121 18410566314973162328 14395042 24 18335142012162727945 14400156 260 18193866905734529833 14705955 166 18342170081359221274 15081414 286 17477798000914058269 15324884 4 17559417784863193428 15338160 23 18412539912469662880 15420108 30 17902794059932992985 15927050 60 18050289159353593739 15968369 153 18129373959478728092 16090146 7 17240488026436879410 16992752 21 18265342870795217766 19301679 30 18410579487232618931 20642791 13 18408041792915139490 21033648 29 17974838472611515476 2132832 1 18114748238594170679 22223350 30 18055094076452686622 23559900 14 16952247870417832663 23845131 108 17979071579345383833 23929065 36 18413388726766531489 25147074 1 17968672591474387846 2747138 104 18264770029622115946 3418910 222 18189619509454576460 3552219 110 18041565857045864694 376196 1 17625537891905153789 3886686 26 18122346779002758106 4058900 60 17694788423772361616 469060 322 17167849851994513342 563151 97 17833255434329714221 5912855 24 18261946337443111386 6004065 56 18050559944304599067 6695519 79 17695094114750783217 9658208 31 18053399698832187351 9896288 288 18411416189911214730 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 14.64 6.06 1.7 22.21 6.39 -1.07 -6.37 8.16 -14.12 2.01 1.59 0.03 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1490.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 17 21 12 7 6 11 16 5 20 9 8 15 18 22 3 10 19 14 2 13 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 47 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 43 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.51 52 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings 35 1 1 0 0 0 0 0 1 1