53383495 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 8 8 7 7 7 7 7 6 6 6 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 30 31 31 32 12 21 32 8 10 12 9 14 34 9 15 13 16 11 28 9 11 33 13 17 18 16 19 15 20 22 21 23 35 25 36 24 37 26 38 30 27 39 24 40 41 29 42 27 43 44 29 45 46 31 47 32 48 49 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 8 3 9 11 33 3 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 0.5534 2.1868 0.6394 -2.7137 -2.04 3.1229 -1.6645 -0.6417 -1.7912 1.4182 -0.6634 1.1025 2.6528 -3.6178 -3.1756 2.4175 1.0009 0.3185 3.4524 -4.7498 2.9298 -3.8932 1.8047 3.0317 0.2697 -5.4521 -5.0331 -1.6792 -0.7451 4.0711 4.0267 2.8612 -0.8728 -2.7294 0.0645 1.1044 4.4122 -5.073 -3.5757 1.4711 3.6588 1.02 -6.3408 -5.5997 -2.4905 -0.803 4.843 4.753 2.3933 -1.051 -2.9349 0.7781 0.816 -0.7917 -0.2653 1.1119 1.3206 0.417 1.4922 1.6543 -0.4128 0.9561 -0.2031 -1.1949 -0.9344 2.7135 2.4796 1.6448 -0.3383 -2.2452 -2.3997 3.3901 2.8567 2.7671 -1.544 -2.5577 1.4135 2.2279 -2.9431 -4.138 -4.0854 2.2815 1.7025 3.206 2.9045 1.2334 0.4499 -3.1932 4.3338 3.3805 3.4113 -1.6941 -3.4837 0.968 2.4386 -2.6353 -4.9377 -4.7506 -1.193 -1.1289 0.2508 1.148 -0.231 1.0928 -2.3965 -0.1869 0.2211 1.2021 -1.6676 -0.3027 1.5845 1.3045 0.4332 0.2379 1.7556 -2.1914 2.508 2.1088 -0.2236 0.3463 2.6748 3.0507 -3.5509 2.0095 1.1446 -3.7142 -4.3339 0.0967 -0.6603 -1.3892 0.2675 1.6347 1.5311 -1.5768 2.8124 2.7793 -0.3226 3.097 3.7657 -3.9993 2.6175 1.0894 -4.2803 -5.3956 0.7879 -0.6732 -2.1 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E914700000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.9713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.056 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17675928686300700318 10554248 39 18042978760913999619 107951 10 15754884733149913326 11227688 84 17628061301235747582 11421498 54 17612636531961509841 11445158 3 18193542579658701536 11578080 2 18262515892697537332 11582403 64 16532210076258662324 12128747 34 18271243816452341753 12156800 1 16548390330263707476 12160290 23 16952235518397571893 12293681 25 18116686587531670695 12363563 72 16806147995450304089 12788726 201 16009878199954896029 133893 2 17414959592562622560 13583140 156 17989201577524937601 13911987 19 18055035923503145848 14863182 85 17978521058795143595 15219462 58 18271798021346218669 15297060 5 17691153812113822944 15324884 4 18189314840899405101 15775530 1 18192125167077049602 15878777 1 14832415805889678052 17974551 9 17988371373120480747 17980427 26 17702374229786740192 1813 80 17822024111549812887 20505436 4 16701176559204920128 20600515 1 17837234596299270261 20642791 268 17489866033797003026 21716022 299 17837820782083688166 21756936 100 16697509786906103952 22440779 20 18265342698353123325 23419403 2 18339348674229287853 23559900 14 18262254308426264803 25222932 49 17127898190814524551 3380486 145 17984106359232565046 3552219 110 17979391640603869510 376196 1 16822416253410233884 469060 322 16815686365973708736 484985 159 17330287069375274866 497634 4 17690028660111981078 563151 74 17916002707649884433 57527306 92 16589434318462372060 57527585 103 17906436741676467688 59755656 520 17483666077044340576 621550 5 18263938639363312662 9658208 31 17680686152591609925 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.9 8.43 4.98 4.08 8.8 3.32 -3.32 9 6.88 -5.6 -1.61 -0.09 -5.5 5.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1414.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 8 32 33 16 46 15 9 40 42 30 37 28 24 34 45 29 27 31 5 44 35 14 43 7 41 26 3 38 23 4 19 25 10 13 1 39 11 22 18 12 21 6 36 20 17 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.57 10 0.12 11 0.17 12 0.63 13 0.18 14 -0.15 15 0.23 16 0.53 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.01 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.63 7 -0.62 8 0.62 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 4 5 9 cation 5 2 21 30 31 32 rings 5 4 5 9 14 15 rings 6 10 13 17 19 23 24 rings 6 14 15 20 22 26 27 rings 6 3 6 10 12 13 16 rings 6 7 11 18 25 28 29 rings 32 1 0 1 0 0 0 0 1 1