3046361 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 14 17 15 18 16 19 8 9 27 6 7 8 20 7 21 22 23 24 25 26 10 28 29 11 30 31 12 13 15 32 14 33 16 16 34 35 36 37 38 39 40 41 42 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 2 1 1 2 1 1 1 1 1 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 2.8202 3.0064 4.2283 -3.4879 -5.8421 -6.7157 -6.9507 -4.4303 -2.113 -1.1044 0.3046 1.0104 0.9168 2.235 2.3286 2.9408 2.684 2.9143 5.2546 -5.9753 -7.4279 -6.3184 -6.7018 -7.8234 -4.2733 -4.2544 -3.6619 -1.9615 -1.9192 -1.3045 -1.2406 0.5376 0.3708 3.2096 3.1316 1.629 3.513 1.8761 3.3093 6.2207 5.1544 5.2238 2.4356 -2.3498 0.0978 -0.1853 -0.2614 0.9323 -0.3268 -0.2221 -0.1539 -0.1256 -0.0666 -1.246 1.1681 1.2233 -1.1907 0.0439 3.0058 -2.9056 0.127 -0.8511 1.184 1.7877 -0.3183 -0.9182 0.6363 -1.1293 0.6428 0.7289 -1.0379 0.7363 -1.0104 -2.2112 2.0907 3.9646 2.3532 3.1823 -3.8201 -3.1594 -2.2066 0.1699 1.0141 -0.7783 -0.0384 -0.0811 -0.5127 0.6543 0.0333 -0.186 -0.9679 -0.4546 0.1668 1.324 0.839 0.6016 0.6233 0.1703 0.1487 -0.067 -1.3386 -1.3915 0.4764 0.9328 0.5905 -0.7181 -2.022 -0.7191 -1.1197 -1.046 1.2237 -0.4677 -0.4542 1.9746 1.9601 0.7667 0.8053 -1.3489 -2.0947 -1.5712 -1.4185 -1.628 -2.1354 -0.0339 1.1097 1.0908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E7BD900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.2164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10378564 45 18262230011632253613 10693767 8 18059021571138278526 11135609 127 18270672190528137305 11796584 16 16200431399384985239 12236239 1 17632579340352177571 12730499 353 18113341929258223627 13533116 47 17632574903625203923 13836976 161 18343022215771518574 14170010 4 18409726266371910424 14528608 73 18334009528170844381 14576447 43 17988925560960802699 15183329 4 18201718419573797145 15475509 35 13541911136284401142 16945 1 18266766674070804106 17834072 33 18412542141873992559 17844677 252 18261115145797256385 20369508 70 17132106953330576011 20388580 30 18200600189476465598 20612939 158 18408609188111882193 20645477 70 18412825759617813011 21285901 2 18260548866289210798 221357 26 18335697213910822629 22224240 67 17917419952753243538 22289505 5 18333729104659670885 23402655 69 18410291428407516995 23559900 14 18412259558379202979 239999 70 18334857221001831331 2748010 2 18048895004800383464 29717793 49 17775291555880910973 3004659 81 18201999902539328431 3060560 45 18412833499449346686 4072396 5 18335410275946357674 42630746 31 18341892991676104642 46194498 28 18334295366212076557 465052 167 14189575221819546174 495365 180 18270114755301746176 522135 26 18342735213388104187 5281201 14 18334574603832598501 59682541 52 18342447141837343429 59755656 215 18409449176461700834 6025842 7 18341894116735892783 6327066 14 17829894583354600740 633830 44 18259977181264112339 7164475 11 18201163126819512977 8272917 22 18412827984041399575 90127 26 18041000614566532633 960060 61 18202282524504012925 9999458 23 16733260244553297432 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 368.42 14.62 2.42 1.1 31.06 0.25 0.14 0.55 3.63 -4.35 1.27 -0.21 -0.05 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 746.718 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 19 35 31 55 48 40 46 8 36 11 37 44 53 54 12 47 45 24 6 43 50 27 7 29 33 9 4 59 38 28 17 5 18 32 58 16 42 3 52 14 41 57 49 13 25 21 22 2 23 51 10 56 39 34 26 15 30 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.36 10 0.14 11 -0.14 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.08 17 0.28 18 0.28 19 0.28 2 -0.36 20 0.1 21 0.1 22 0.1 23 0.1 24 0.1 27 0.36 3 -0.36 32 0.15 33 0.15 4 -0.9 5 -0.19 6 -0.2 7 -0.2 8 0.37 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 11 12 13 14 15 16 rings 19 0 0 0 0 0 0 0 1 1