66667471 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 17 16 8 8 8 8 7 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 2 2 2 2 3 3 4 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 18 19 19 20 21 23 23 23 24 24 24 14 5 6 7 24 9 13 22 22 39 9 14 15 25 26 12 18 19 16 17 22 23 27 28 20 21 16 17 29 30 31 20 32 21 33 34 35 36 37 38 40 41 42 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 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 -0.3125 6.6661 -2.2121 4.6241 6.9977 7.1477 4.9734 -0.0033 -1.4602 -6.3471 2.7223 -7.8295 -3.5744 0.5975 0.7587 1.9603 2.1216 -5.7633 -5.5446 -4.377 -4.1582 4.1428 -8.3179 7.1877 -1.723 -1.6507 -8.3151 -8.1569 0.3064 2.4268 2.6755 -6.3774 -5.9883 -3.9274 -3.5997 -7.885 -9.4076 -8.0453 4.5741 6.8608 6.7854 8.2797 2.7654 -0.8576 0.2385 1.3713 -0.6269 -2.0343 -0.7397 0.0611 -0.091 -0.1288 0.266 -0.2595 0.1172 1.3167 -1.092 1.4191 -0.9895 0.3004 -0.4351 0.4233 -0.3119 0.3739 -1.6496 0.5634 0.5538 -1.1333 0.4927 -0.0389 -2.0786 2.3997 -1.9089 0.5405 -0.7714 0.7577 -0.5645 -2.4218 -1.7061 -1.8832 -1.4278 1.4775 0.4947 0.5489 -0.6704 0.1515 0.3315 0.8779 1.5435 -0.5455 -0.078 -0.5322 -0.8286 0.0545 0.0269 -0.045 0.2402 -0.4411 -0.3438 -0.1615 -0.0644 1.2464 -1.0445 1.3393 -0.9516 0.3193 0.3541 -0.7785 -1.6773 -1.1183 0.5892 -1.0687 -0.4021 -0.0951 0.1026 2.1103 -1.9779 2.2702 -1.8461 -0.2909 0.2683 1.3888 -0.7292 -0.2836 -1.791 -0.8203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F943CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.1003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14908174266230634610 10299344 5 18202284705798948662 106641 1 18131348635038036642 10670039 82 14851594472219120415 11315181 36 18060702806199983987 11524674 6 17894349995242096651 12166972 35 18272089421997495537 12236239 1 17917427653281256965 12516196 113 18335137600872501661 13668630 136 18187082880209787155 13685833 64 18261111876340544684 13862211 1 18408884027537765118 14123256 10 10665228155080086834 14251764 18 17988925569592805334 14251764 46 18131070433601923807 14849402 71 17559950086231196912 15301273 46 18411415103015073393 15461852 350 16487246665707564229 15690457 1 18341609343852331895 15716309 27 18343582932115021055 15849732 13 18413670227449671487 18006028 8 18259704492941234749 20157964 124 10303816476044887332 20281389 69 16415477155698480792 20554085 129 7925629956667566300 21150785 3 13551193285801159055 21267235 1 18409168805080770797 21315763 28 18202002131806430457 22224240 67 18273493476950150994 23035841 295 18408602560882190919 23522609 53 18197808581716499048 23559900 14 15936699266985760669 23569917 315 18343309188650325183 246663 6 18113338604505208054 3004659 81 16660364796178578364 3009799 131 9511460026446122942 33532 11 18408884010374434682 335352 9 18408605893708195839 34797466 226 15841561815805846449 4340502 62 15195568996423650164 5265222 85 15575011601271557298 5758199 1 17989768899559841542 59682541 35 18272649081984148130 59755656 215 17968095287830407954 59755656 520 18059849584713217375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.17 23.86 1.65 1.06 2.84 0.66 -0.18 -10.63 -2.89 -1.17 0.22 0.3 0.03 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 105 75 20 56 113 89 18 82 50 114 42 55 93 106 87 17 92 27 78 98 31 29 16 9 110 73 51 77 15 69 59 71 109 99 65 25 91 80 81 33 111 40 79 34 104 47 22 30 26 94 21 62 7 46 76 103 60 66 115 101 97 39 45 112 70 58 102 14 12 96 32 86 43 41 67 108 107 28 8 64 90 52 74 84 61 95 100 49 24 57 83 53 2 5 11 54 4 10 23 37 48 85 68 88 3 36 6 38 19 63 35 44 72 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.18 10 -0.14 11 0.09 12 0.14 13 0.08 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.33 20 -0.15 21 -0.15 22 0.72 24 0.11 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.42 4 -0.57 5 -0.65 6 -0.65 7 -0.79 8 -0.14 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 10 13 18 19 20 21 rings 6 8 11 14 15 16 17 rings 24 0 0 0 0 0 0 0 1 2