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ncbi.nlm.nih.gov 2009.12.11 02A5BD8800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.4485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10879996861314556381 10076449 9 17917996074601013899 10162869 55 17748829627448019478 10299344 5 18260834766058292216 10533779 47 15913057487078341614 10677351 14 18260550026189583988 11061554 47 12612748029857556454 11135609 99 18339926021245570207 11409948 35 11747200353114150680 11409948 41 16805312263940414994 12013929 94 18343024393942293126 12089408 11 18261115141286069792 12539745 222 17418099798014372225 12741549 16 16271928221250319281 14040222 383 18411136939854105738 14202775 3 18200882782205548646 14251764 18 18186806855720537944 14251920 17 18342176714108023980 14344974 52 13623537896056838951 14428016 86 10665221544914363356 15064986 266 18040444308885631961 15198563 99 14996559535306914766 15247644 1 17060337444699398895 15419008 47 17131545039187681264 15461852 350 18408045095665407836 15510794 2 17131556054675806389 155225 1 8286208241066443535 15979999 66 18040434391031238532 16120349 18 17313390050464160620 1754911 235 14923943466027713543 17686467 74 18272364283035878280 1818759 1 18343308071440960143 18681886 176 18412823590785903520 19302320 297 11239994568887832642 20105231 36 16917353611280710614 21130935 74 18128538159544507594 21267235 1 18342461456320152121 21362267 2 14274037580302206918 21792938 703 18340223920589125502 21792961 116 18334855036097321167 21867018 265 17313101973795915159 21927370 108 16773805778887841473 23389318 12 18041003951397211204 23524908 199 13045931388455435360 23569943 247 17694516845297358946 23576562 1 14635729651639192799 23729398 52 18193846061541921865 306946 40 14201683117617551678 3092352 35 11815891258345420076 3178227 256 15913328001055477216 335352 9 18260553333809481230 335507 130 17918273156311529556 3383291 50 18343584062114173019 397830 11 16987983008460007562 4339292 15 18131063845206579069 4461854 278 17775289386859942511 44802255 64 14056999443338545785 4760202 170 14346081966439674590 54039377 194 18410858793898749831 57527295 17 16950832614780994105 59521270 166 18336825309173473981 6081469 158 17603581924171349565 636775 8 18411143558604183311 67123 10 18412265039131804220 9953998 17 15482667996801241055 9962374 69 18340764939763650524 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.35 38.47 2.3 1.24 6.8 0.38 0.04 -24.62 -6.82 -4.26 0.56 1.61 -0.27 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1423.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 14 20 24 17 5 8 23 7 3 22 25 15 16 26 19 4 2 18 11 6 21 13 12 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.18 10 -0.2 11 -0.2 12 0.63 13 0.45 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.23 19 -0.15 2 -0.57 20 0.13 21 0.05 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.54 28 0.09 29 0.18 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.1 35 0.1 36 0.1 37 0.1 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 6 0.03 7 -0.57 8 -0.55 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 8 donor 3 6 7 20 cation 5 6 7 17 18 20 rings 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings 33 0 0 0 0 0 0 0 1 14