156147 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 26 26 7 39 8 40 16 17 20 25 21 27 27 8 11 12 9 28 10 29 30 13 31 32 33 34 35 36 37 38 14 15 16 41 42 43 44 45 46 18 19 20 23 21 24 22 22 47 25 48 26 49 50 27 51 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 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 13 10 15 14 16 41 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 50 51 5.0401 3.9605 -1.1235 -0.751 -4.9486 -6.8926 5.0211 4.0515 4.4561 3.5035 6.4551 4.5223 2.0718 0.9959 1.8881 -0.4452 -1.7121 -0.9839 -3.0393 -1.6085 -3.6116 -2.9222 0.3313 -3.8424 0.4201 -5.1033 -5.7333 3.0515 5.4428 4.5467 3.5399 3.8796 6.5019 7.0957 6.9055 4.558 5.128 3.4936 4.1317 3.5114 1.1819 2.5862 2.0841 0.8915 -0.5865 -0.8877 -3.374 1.1148 -3.4167 1.2073 -5.7057 -0.7832 -0.132 1.4041 -3.1227 -0.8759 0.2773 -0.9906 0.048 1.5101 2.5486 -0.8572 -2.4212 2.4499 2.3126 2.5495 2.2393 0.2729 -0.9306 0.288 -2.0635 -0.8798 -2.093 -1.3394 1.5002 -2.6742 1.491 0.2717 -0.113 1.704 1.6839 2.4662 3.5519 -0.9457 -1.6345 0.0949 -2.6948 -3.1437 -2.543 -0.888 -0.9774 2.2819 3.2843 1.5834 2.8862 1.8794 3.2381 -2.9953 -0.7375 2.4164 -3.4095 2.3924 2.0114 -1.4365 -1.2299 -0.1688 0.6917 1.0606 0.5951 -0.0247 0.2457 -0.3731 0.0703 0.3477 0.1076 -0.6924 1.6008 -0.2994 -0.7287 -0.6644 -0.2739 -0.1511 0.2304 0.3106 -1.0111 -0.3136 -0.691 0.125 0.6617 0.3955 -0.1915 1.3241 -1.4666 -0.1354 -1.0196 0.5037 0.3688 -0.7112 0.9073 0.7051 2.3427 -1.6018 -1.7657 2.018 2.0765 1.8978 0.7253 -0.3755 0.7037 -1.447 -0.7064 -0.7711 0.0951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000261F300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.8247 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.028 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18191578649785379038 10692045 39 18202292385553693955 10939801 23 18409728496098519832 11135609 12 18335690647296113600 11135926 11 18190731120163461700 11578080 2 17487040409562723296 11646440 116 17988648466977321816 12035758 1 18412261722710215723 12107183 9 18411139134144043553 12422481 6 18336267855844520941 12633257 1 18413107277549049422 12788726 201 17703804617100148520 12925494 130 18050843313108290041 13140716 1 18339641247411910855 13402501 40 18412263900596316294 13551218 46 18334857233939266113 14020679 6 17967819353050279835 14420673 8 18335704922838886314 14466204 15 18270684164627595593 14617045 38 18336270123951204812 16110190 28 18337945792662351696 16728300 4 17607224482094515266 16760501 71 18411420596463082203 1813 80 16805598217681811220 19591789 44 18409445894911644461 1979834 28 17917712353794536742 21033648 29 17631994435106850738 21403212 168 18343018861919089785 21421861 104 18187914119753896440 21703447 108 17123940004213430217 23559900 14 18199209389335815380 24893992 56 18059861680364366441 3004659 81 18260550013858075996 3117164 225 18336831991140182003 335352 9 18411138034648253276 350125 39 18410014329628213861 3680242 22 18338524032050390034 392239 28 18339933636459663931 4093350 32 16772964588690029319 5104073 3 18339361988648874899 5309563 4 16822499069032756778 54039377 194 18114742617547980234 56633871 153 18340478968183592982 6138700 20 18338519642672986654 7097593 13 18048873284523520492 8509985 295 18342177778077881732 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.43 13.97 3.46 1.14 0.91 0.12 0.22 0.81 4.81 -1.79 -0.05 -0.58 -0.14 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1109.12 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 524 11 669 348 57 262 393 130 594 653 9 267 383 18 816 636 564 37 407 518 82 409 157 298 211 606 475 300 90 659 483 651 118 674 17 426 574 21 290 668 104 215 77 388 25 505 657 678 69 286 706 4 658 440 225 35 637 63 786 765 413 12 689 1 779 363 293 7 826 195 432 711 359 541 161 462 96 438 64 817 726 461 180 713 129 554 84 353 533 772 10 279 99 74 581 435 743 739 705 102 320 463 479 110 586 590 327 163 539 316 481 332 608 89 454 13 237 134 414 777 783 169 23 252 3 305 397 778 159 14 504 724 416 484 480 752 477 40 95 570 105 222 807 15 16 582 127 126 8 191 579 380 101 799 26 271 33 198 467 85 106 27 410 131 605 341 308 647 231 257 673 240 55 194 172 732 249 5 6 179 133 28 340 188 174 717 455 309 766 230 176 791 244 45 81 280 572 355 97 411 585 614 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 10 0.14 13 -0.28 14 -0.29 15 0.14 16 0.42 17 0.08 19 0.03 2 -0.68 20 0.14 21 0.08 22 -0.15 23 -0.15 24 -0.18 25 -0.01 26 -0.14 27 0.71 3 -0.36 39 0.4 4 -0.28 40 0.4 41 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 51 0.15 6 -0.57 7 0.28 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 7 11 12 hydrophobe 5 4 18 20 23 25 rings 6 17 18 19 20 21 22 rings 6 5 19 21 24 26 27 rings 27 0 0 0 1 0 1 0 1 1