10631 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 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 23 23 23 25 25 25 9 50 20 24 5 6 12 26 9 10 17 7 13 27 8 11 28 16 18 19 14 20 11 29 30 31 32 14 33 34 15 35 36 37 38 16 23 39 22 40 41 42 21 43 44 45 46 47 25 24 48 49 24 51 52 53 54 55 56 57 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 4 5 12 6 26 2 1 5 4 9 10 17 1 1 6 4 7 13 27 1 1 7 6 8 11 28 1 1 8 7 18 16 19 2 1 9 1 5 14 20 1 1 15 13 16 23 39 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 46 47 48 49 50 51 52 53 54 55 56 57 3.5605 5.5043 -6.0376 1.3766 2.2938 -0.0274 -0.7 -2.1719 3.6076 1.6464 0.2115 2.2272 -0.8922 3.6678 -2.3003 -2.9799 2.5054 -2.8124 -2.1998 4.8374 -4.3228 -4.2132 -3.0636 -4.935 5.2176 1.2416 0.0567 -0.7823 1.6074 2.2395 0.2478 -0.208 1.9274 2.1504 -0.4143 -0.9553 4.3218 4.0222 -2.1984 3.0066 3.1216 1.569 -2.5695 -2.3919 -1.6229 -1.7916 -3.2226 -4.7033 -4.6358 4.2962 -4.7764 -3.2179 -2.5066 -4.0394 5.6757 4.3524 5.9481 0.2255 0.0789 0.7532 -0.8752 0.2688 -0.8303 0.5245 0.6489 -0.1262 1.5941 1.7325 -2.1259 -1.9971 -1.6636 -1.9491 -0.6119 0.2685 1.9197 0.8003 0.5571 1.9759 -0.5467 -3.2145 0.7367 1.8557 -0.7737 -0.92 0.5294 1.6704 2.4456 1.8802 2.6531 -2.9393 -2.4984 -2.945 -1.9831 -2.0041 -2.1362 -2.0109 -0.6367 1.1226 0.3486 1.9557 2.8298 0.0209 1.7655 0.7427 2.8465 2.0649 -0.2181 -1.4279 -3.2524 -4.1135 -3.2717 1.6636 2.5111 2.3731 -1.9072 0.9061 -1.1213 -0.2978 0.1943 0.3193 -0.049 0.5051 -0.5273 -0.2378 0.3022 -0.0912 -0.1735 -0.3905 0.4346 0.1264 1.7338 -0.1295 2.0437 -0.0103 0.0108 -0.4093 0.0152 -0.5778 -0.6687 -1.3874 1.4076 -1.1484 -1.3312 0.1142 1.3859 -0.1184 -0.7601 0.9364 0.1029 -1.27 0.4193 -1.3139 1.5267 2.0906 2.0377 2.2918 -1.2009 0.3145 2.5503 2.3616 2.4342 -0.5349 1.0556 -2.3631 -0.693 -1.0689 0.3023 0.5097 -1.6421 -0.7784 -0.0391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000298700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17489869340668132587 10411042 1 17689717880167831147 10498660 4 18410863174174314092 10616163 171 18339646740707198615 10906281 52 18129959905182592889 11315181 36 17846500348511978104 11578080 2 16843302739721153299 12011746 2 18343863307617033708 12236239 1 17748823038187563066 12403814 3 17603865593902852037 12553582 1 18267888153781455512 12788726 201 17775007817414426377 13140716 1 18196379331909450977 13224815 77 18342183271325079682 13533116 47 17917427567065776495 13583140 156 17917425466710470858 13631057 29 18199188571249756287 14790565 3 18052266094292826265 15196674 1 18411420579061381007 15238133 3 15140962803280294327 15375358 24 18412829075173913734 15788980 27 16443347576587136792 1601671 61 18408603669279172052 16752209 62 18338229487636371323 16945 1 18410863169663056099 17349148 13 18131350774385339497 17980427 23 17677335047387317172 18608769 82 18337112375802127283 19862831 5 18413390917083794915 200 152 17561078095087663473 20511986 3 18114448046387295420 20645477 70 17131839712091885686 20715895 44 18189611653267984005 21033648 29 17560788957319624314 21267235 1 18411429409509074674 21421861 104 17750221514168281802 22182313 1 18129122111075824622 22393880 68 18340215171539673062 23227448 37 18409168852451966317 23402539 116 18340760520136853510 23557571 272 18129946809484799335 23559900 14 18271517714658355721 2838139 119 17895182278267761397 296302 2 18186522094281397513 3004659 81 18262519187406535750 335352 9 18409728447861726214 34797466 226 17846228799189189108 34934 24 18408318891298576322 350125 39 18339651164929227803 3545911 37 18412546513311942835 4340502 62 16298391231988094761 474 4 17313395573222416868 495365 180 17489008423237904074 5104073 3 18410578353349827202 59755656 215 18339365150547184014 633830 44 16805898359118808246 9709674 26 18343306946186025855 9981440 41 18335421257608716555 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.88 11.3 2.55 1.17 1.38 1.26 -0.3 -3.33 2.52 -1.43 0.12 0.24 -0.26 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1065.718 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 15 0.14 16 -0.28 2 -0.57 20 0.45 21 0.06 22 -0.14 24 0.49 25 0.06 3 -0.57 50 0.4 51 0.15 8 0.14 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 9 12 14 rings 6 4 5 6 7 10 11 rings 6 6 7 8 13 15 16 rings 6 8 16 18 21 22 24 rings 25 7 7 0 0 0 0 0 1 10