60193902 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 58 59 60 61 9 8 8 8 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 15 15 16 16 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 28 28 29 29 30 31 31 32 33 33 33 30 17 22 54 27 33 9 10 20 11 13 17 14 21 48 9 10 11 12 34 35 36 37 38 39 14 16 14 22 40 17 18 19 41 21 23 19 44 45 42 43 24 46 47 25 49 50 26 51 28 29 27 52 27 53 30 55 31 56 32 32 57 58 59 60 61 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 13 6 14 22 40 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 58 59 60 61 -6.2066 0.5324 4.3586 4.2844 -1.4774 0.7317 3.299 0.0437 -1.2252 -0.6013 0.183 1.3678 2.097 2.2425 -1.2303 1.8943 0.0865 -1.2547 -1.6786 -2.8618 3.1166 3.1577 1.4875 -3.7657 3.9412 2.3038 3.5124 -4.5842 -3.7841 -5.4213 -4.6208 -5.4397 5.5114 -1.9829 -1.0543 0.0606 -1.1175 0.8856 -0.7756 2.1975 -2.0177 -1.0291 -2.735 -2.0243 -0.313 -2.937 -3.2406 4.0981 2.8569 3.3474 0.5511 4.8678 1.9806 5.0174 -4.5798 -3.1507 -4.635 -6.0912 5.998 5.3406 6.1939 0.7503 -4.3443 -3.1524 4.6096 0.8258 -2.7827 -0.1689 -0.6356 -0.2145 0.1265 -2.1454 -0.0488 -2.381 -0.9097 -4.2879 1.2659 -3.8092 -5.3336 -5.6837 0.8176 1.1579 -3.1662 2.5464 1.5299 2.2596 3.6558 3.5125 0.7957 2.9241 1.4555 3.584 2.8498 4.3969 -1.005 0.1767 0.7808 -0.5215 -2.3388 -2.5821 -2.5983 -3.5401 -6.3393 -5.8453 -5.2575 -5.7335 1.3394 -0.1959 -0.5351 -4.2126 -2.7448 2.6958 2.0831 4.6382 -3.6595 -0.2907 3.5073 4.6695 3.3633 5.3726 4.0196 3.7591 -1.9157 -1.7019 -0.3896 -0.4038 1.1977 0.0177 -0.6737 0.9734 0.1863 2.1541 1.238 0.3951 -0.4113 -0.2245 -0.1708 0.3347 -0.6897 0.9054 -0.4909 1.638 -0.344 0.3593 0.765 0.6671 -0.6034 0.5117 -0.1621 -0.1911 0.6256 -1.091 -0.2745 -1.1326 -1.0985 0.1079 -0.823 2.7305 2.8763 2.0576 1.5261 -1.4826 -0.1651 -1.0576 -0.6698 1.6636 1.2612 2.6022 1.8329 -1.1729 0.4806 1.3528 1.2922 -1.1355 0.8475 0.1146 -0.1704 1.2889 -0.3072 -1.8335 -1.2001 -2.1125 -0.5264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.08 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10985338 1 17897696852886724355 11297750 10 17612645194441399123 12608794 3 18045187554301856006 12788726 201 17615677875285684282 1361 2 18267581303974468739 13911987 19 17976000686303276806 14068700 675 17841144455632288376 14294032 229 18050021178973807681 14556957 393 17106229092415146660 15198563 99 17690284132976451277 15219462 58 17533797145945572146 15439362 3 18410572886178595156 15484559 13 18197222442543232510 15664445 248 17979918215719611846 15950262 2 15505519146755933062 16628084 112 17762907963082238642 17899979 129 18337395929031923301 17980427 26 17313926632985578824 18681886 176 18267858380968271090 20642791 105 17981033426054092632 21641784 216 17328322740106358588 21792964 463 17243859274820557788 21857420 4 17398106054614329100 22033318 11 16762848901553770521 22121540 332 17313936412636778332 23522609 53 17845665751264397281 23559900 14 18125705813269879377 238 59 18411145697022857489 23929065 36 17694203874919032040 24771293 8 18056193580207836034 266924 87 17979920733055932414 283562 15 17764602305862893658 3103668 31 17761769968188677831 376196 1 18113618950343558697 46194498 28 18191863427944926549 5223283 242 17256506541439496765 59025328 239 17404283119898074727 6004065 56 18267018358495291442 6608658 132 16316138810045362468 6677587 24 17537390190983355637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 10.52 8.73 1.37 6.99 8.77 0.16 -16.17 -5.02 -2.23 -1.95 1.04 -0.01 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1406.528 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 21 36 9 35 14 31 29 24 28 3 20 17 22 27 38 4 39 30 26 33 34 23 25 37 32 11 13 8 7 16 19 2 5 10 15 6 18 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 15 -0.1 17 0.63 18 -0.2 19 -0.2 2 -0.57 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.36 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 48 0.27 5 -0.69 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 0.03 8 0.16 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 16 21 rings 6 16 21 23 25 26 27 rings 6 24 28 29 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1