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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 3.1193 3.359 -8.0667 2.4895 3.9337 -2.161 -2.5187 3.5701 1.9485 -1.4727 -0.0605 -3.7843 0.8356 0.796 2.2202 -0.175 0.8147 -0.2744 -1.5068 1.7051 1.1351 -1.6385 -2.5993 2.9235 4.1117 1.7375 3.5351 2.9515 5.3877 5.7521 -4.8783 4.7409 -5.9948 -4.8389 2.9224 -7.0716 -5.9157 -7.032 -0.1049 1.0444 3.1023 2.3661 0.1544 -0.2797 -2.3509 -0.696 -2.3414 -0.6792 3.3965 1.228 4.4765 -3.8871 -2.2426 6.0309 6.7072 4.7475 -6.0382 -3.9906 3.5529 1.9518 2.8474 -7.9411 -5.884 2.5919 4.87 1.5315 3.5595 1.5225 -2.9847 2.2026 -5.613 1.9314 0.1763 -3.215 0.2574 0.3416 1.0585 1.0079 0.8507 -1.2051 -1.8818 -1.3066 -2.1345 -3.398 -1.6726 0.9758 -2.0626 3.4863 -4.5828 -3.2404 -4.481 3.3046 4.3146 0.5828 5.2296 -0.2522 1.7382 -6.8534 0.0681 2.0585 1.2233 1.6388 0.4435 0.3857 1.559 0.6049 1.9394 -1.7217 -3.9569 -1.0011 -1.629 -1.1097 -5.516 -3.176 -0.6143 -3.1954 2.4872 4.367 6.0922 -1.1554 2.4108 -7.6458 -6.9215 -7.0397 -0.5816 2.9548 -1.4426 0.3857 -2.3743 -2.3201 -1.9872 3.15 0.9779 -1.4763 -0.3957 1.3975 0.7509 0.9114 0.571 -0.8026 0.7587 1.6159 0.4714 0.9651 1.5809 -0.1204 0.0872 3.0573 1.0767 -0.8273 -0.286 -0.3531 -1.2737 -1.0354 0.2003 1.1369 0.0716 1.3307 0.0257 -0.7088 -1.2014 -0.8009 -1.5355 -1.5816 -1.0212 -1.6745 0.592 1.6936 2.633 1.5651 1.0201 1.0108 3.5622 3.5846 -1.0398 -0.1473 -1.814 1.4212 4.0957 -0.0988 1.6431 1.9821 0.6289 -0.736 -1.6181 -1.7044 -0.1246 -0.8369 -2.148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396764900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.9706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17980783824156448344 10305334 12 17386836387089863008 10653451 467 18334287635898664780 10673678 19 18340200894472216817 11115154 58 17905332819112289533 11297750 10 17391686251255031515 11331351 85 17405725683090033512 11720765 8 18196085543208696551 11763715 3 16915952751077029738 12788726 201 16892034898813306298 13540713 4 18041864877423273083 13540713 5 17845101671290907041 13692114 37 18191581067429486653 14068700 675 17627501645511016483 15082195 135 18411983520641307971 15324884 4 17823726155681525163 15439362 3 18411134719255318621 15775530 1 17971223466840608107 15950262 2 15433175761525924534 16114785 44 17766552830494224532 16988056 13 18263924337016858940 19304144 158 18188478195031271941 19304671 126 17971450942169861885 19319366 153 18201433722374660773 20554085 129 18129084788189902456 20775438 99 18409437095146842375 21304303 282 17910381024887325182 21859007 373 18190179173378292532 22182313 1 17898037787005241187 23522609 53 17560816403305741377 23559900 14 18338240353855897987 23569943 247 13824850667264922404 24771293 8 18197497316893453442 24941158 1 18191846977518485797 25025965 108 16480553818133026108 376196 1 18189054351127731992 4015057 19 18120395175648645898 4017518 198 18339650044528462780 4046055 25 17691131426771137662 4366758 6 18270953670031755216 44802255 64 17977397345338053388 45266715 3 18272660077760439004 46194498 28 18261669269397582695 5080951 261 17127900393820796430 508180 173 17682685017365050681 6004065 56 18339640028269134566 6669772 16 18342177820721515349 6695519 79 18053688024514065203 6700243 42 16765096324462951742 9981440 41 18193279812899233681 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 733.18 14.59 9.06 2.21 27.89 11.22 0.71 -18.68 -7.43 -19.45 -2.56 1.47 0.28 5.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1586.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 34 57 47 66 46 11 80 65 42 18 49 75 62 14 79 51 63 74 45 30 33 16 60 76 77 12 58 35 73 29 59 56 82 24 9 72 40 37 31 38 21 36 32 70 25 15 50 39 8 3 43 28 67 78 5 22 64 23 71 7 27 69 13 61 26 20 81 54 17 6 19 68 10 41 52 55 2 53 48 4 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 1.5 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.08 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.19 30 -0.15 31 0.12 32 -0.11 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.19 4 -0.65 46 0.27 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.37 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.68 62 0.15 63 0.15 7 -0.57 8 -0.36 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 11 cation 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 5 2 25 29 30 32 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 31 33 34 36 37 38 rings 38 1 1 0 0 0 0 0 1 2