60192440 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 62 63 64 65 66 67 68 8 8 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 23 23 25 25 26 26 26 27 27 28 28 30 30 31 32 33 33 33 34 34 34 35 35 35 23 59 24 29 33 9 31 11 16 17 12 13 24 18 22 26 24 30 57 32 11 12 13 14 36 37 40 41 38 39 18 21 17 19 20 42 18 23 43 44 45 20 46 49 47 48 22 25 27 50 51 28 52 53 54 55 29 56 29 58 31 32 34 35 60 61 62 63 64 65 66 67 68 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 5 18 23 43 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 62 63 64 65 66 67 68 -5.0611 3.0884 -1.2289 7.1001 -2.6443 1.5325 -3.24 3.7249 7.3405 -0.4501 -1.2416 0.9193 0.3144 -1.3374 -4.0903 -3.4541 -2.7329 -2.6923 -5.0062 -4.3848 -1.0292 -2.2494 -3.9027 2.8214 0.1399 -4.6483 -2.3484 0.0528 -1.1731 5.1145 5.7712 6.1399 -2.5132 5.3443 6.0242 -1.2621 -0.7157 0.3177 0.1018 1.0996 1.2248 -4.5198 -4.3623 -2.0302 -2.4448 -6.0642 -3.6099 -5.0268 -4.6535 -4.1781 -3.1347 1.1087 -4.8942 -5.2541 -4.8519 -3.3234 3.4225 0.9589 -5.3391 -2.9402 -3.19 -2.3719 5.2579 6.0776 4.3906 5.5356 7.0028 5.4277 0.5452 1.2116 -5.4962 -0.1237 2.5363 1.1831 -1.1648 0.674 0.2956 1.2385 2.4309 1.0474 1.5396 -0.0411 3.4621 1.326 2.9319 0.0782 2.6449 3.8988 -1.3921 -2.0809 1.3434 1.0342 -2.1201 -1.4999 -3.4573 -3.4968 -4.1537 0.4398 -0.0333 0.6271 -6.1118 -0.4427 1.1258 2.333 3.3767 2.5824 0.8877 0.0797 1.8456 4.0716 1.3438 3.7547 2.1186 2.6642 3.7935 4.7602 1.6989 2.3573 0.9629 -1.6335 -1.8947 -0.6251 -2.2518 -3.9232 0.8165 -4.0525 0.5657 -6.0419 -5.7228 -7.1769 0.4231 -1.1229 -0.9781 2.1056 1.2338 0.4369 2.4537 -1.8186 -0.625 -0.6037 0.5849 -0.1562 0.4251 0.3676 0.6992 0.4558 1.0524 1.1504 -0.8579 0.3821 -1.1502 0.8781 -0.8197 0.5722 -2.0136 -2.5552 0.0923 0.1327 2.344 -0.6302 -0.2099 0.4417 -0.1037 -0.4484 -0.394 0.2396 -0.8656 1.1826 -0.5551 -2.2108 2.5635 2.1463 0.8673 -1.189 -1.7103 1.626 1.8349 -0.3631 0.2679 -1.0039 -1.4969 -1.7819 -3.3046 -2.6926 -2.4056 2.6554 3.0266 -0.2609 1.43 0.2037 -0.3253 -0.0453 1.3273 -0.6779 3.3851 0.4512 -1.3235 -0.7665 -2.8735 -2.6578 -2.1843 2.5788 3.043 3.1702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039676B800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.2672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18339369539265496142 10305334 12 16951123946143004449 105312 117 18188485761967075813 11578080 2 17679876916386173101 12422481 6 17823134528225809796 13140716 1 17768254866326353075 14856354 85 17386307470055907067 14866123 147 18199198445775566331 15001296 14 18192712474064222448 15042514 8 18196940095925614955 15230672 131 18266745689204357494 15324884 4 17175205413117966357 15361156 5 18043822090078143336 15439362 3 17688020921556720005 19958102 18 18411984633132608262 20511986 3 17821720620987877256 20554085 129 18053917620333367840 20771845 165 17826792529828012084 21033648 29 18342451492260452184 21716022 299 11969084164648884520 21859007 373 18262502733044563780 22182313 1 18045801000243863581 23559900 14 18059310803094489268 3103668 31 18264477555302849119 3383291 50 18270688691755695555 3882209 13 16835976818368587278 4015057 19 16917055686062772192 4017518 198 18265892463374286830 4409770 3 18336256925447898551 44802255 64 18261396607256095548 5080951 261 17988627640712578071 5085150 59 18336533933162755493 508706 21 18271252707013545510 6669772 16 18196088846650399271 6691757 9 18342732997422317624 70251023 43 17112695350542365267 9961470 85 18268981004632990778 9981440 41 18264485096943374849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.9 14.28 6.18 1.99 29.79 10.83 -0.15 -8.42 -0.67 -10.95 3.05 -0.35 -1.83 2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1462.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 55 14 45 43 50 33 20 56 36 26 58 16 29 31 28 42 32 6 17 53 57 9 51 23 8 52 40 48 18 25 38 12 13 61 41 21 39 2 22 60 11 27 5 47 34 54 30 4 15 3 10 37 24 19 46 35 7 59 44 49 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.68 10 0.16 11 0.27 12 0.22 13 0.22 14 -0.16 15 -0.19 16 0.45 17 0.37 18 -0.33 19 -0.2 2 -0.57 20 -0.2 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.02 42 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 52 0.15 56 0.15 57 0.37 58 0.15 59 0.4 6 -0.51 7 0.05 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 4 6 10 12 13 rings 5 4 9 30 31 32 rings 5 7 14 18 21 22 rings 6 21 22 25 27 28 29 rings 6 5 10 11 14 16 18 rings 35 1 1 0 0 0 0 0 1 2