70680670 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 16 16 8 8 8 7 7 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 1 1 1 1 2 2 3 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 21 21 21 22 23 24 25 4 5 6 17 20 25 16 12 13 16 20 39 20 24 10 11 16 26 11 27 28 29 30 14 31 32 15 33 34 15 35 36 37 38 18 19 22 40 23 41 22 23 24 42 43 25 44 2 2 1 1 1 1 2 1 1 1 1 1 2 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 2 1 2 1 1 1 1 2 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 4.3807 -3.1545 -4.4945 4.3039 4.9769 5.0947 -4.6654 -2.2834 -6.6401 -7.1914 -7.3061 5.1231 4.7256 4.6295 5.034 -5.1533 2.7374 2.4109 1.7674 -3.3722 0.1445 1.1146 0.471 -1.19 -1.4633 -7.1769 -6.5076 -8.0931 -6.7051 -8.2843 4.5511 6.1691 5.3225 3.6662 3.5377 5.0596 6.1075 4.4891 -5.3534 3.142 1.9961 0.8933 -0.2668 -0.7931 0.9514 -2.6884 1.7856 2.4007 0.2177 0.459 -0.5498 -0.2834 0.9003 1.834 0.3515 -0.9999 1.2004 -1.1081 0.2203 0.7711 0.3386 -0.9499 1.1432 -0.9968 -0.6293 -1.4339 0.6592 -1.1274 -2.4659 0.835 2.3718 2.3809 -0.0957 -0.0983 -1.6345 -1.3228 2.1118 1.4608 -1.2101 -1.965 0.222 0.4501 -1.2846 -1.5895 2.1513 -2.4348 1.3035 -3.3125 1.0562 -0.061 0.3719 1.0959 2.1581 -0.4041 0.0693 0.3124 0.0729 -0.9496 -1.1424 -0.7167 -1.6413 -2.1534 -2.7621 0.1888 0.8345 1.2574 0.2366 0.1285 0.4844 1.0823 0.0613 0.3046 0.1154 1.0133 -1.595 -0.7021 -1.9248 -1.0225 -0.0443 -0.6537 -1.7344 -1.6632 -2.168 -2.6793 -2.9863 -3.6818 -0.0767 1.7434 -0.0968 1.4436 -0.4107 0.0576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436805E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.8885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10378564 45 18272938202398277638 10554248 39 17821994398829396631 10591671 39 18408045130890185847 10670039 82 18339368448480771197 10753850 27 12247676072328175423 10835480 77 17988639757063519344 11475781 23 18201714067774842176 11796584 16 17561366205604789190 12166972 35 13686292496184050675 125118 31 16153703181633279981 12596602 18 15430040955006788905 12616971 3 16878214342483842450 13533116 47 14476962272647894230 13668630 136 15123795067568893869 13782708 43 13901899008651099989 13914758 101 15625954093012048475 14251757 52 17095529499661543029 14251764 75 15215018365176709142 14347332 77 13470693620532823811 14573314 32 18060426815242427888 146900 427 15068626010862137500 14840074 17 17313112951315326357 14931854 50 18059285471535853721 15131766 46 15937552522357812102 15183329 4 18059862735533350623 15238133 3 17967248715110218088 17134984 74 14620504666473191060 17349148 13 12463579486387290250 17844677 252 18268717275721785730 17857418 61 13039190290300608055 190975 80 11098152080068003045 20157964 124 16630521860647295944 20281389 69 18186512203473102225 20645477 70 16702031898184722190 21150785 3 13901900154705670568 21279426 13 18272094906664898699 21315764 119 18335997397733628006 21521239 73 16845288324497555823 22061861 79 17060345114671666229 22122407 14 16443361853275350525 2215653 11 17775012279763867406 22224240 67 14129061413943041849 23081809 10 17530959224439064691 23198884 109 16486973995360536497 23559900 14 17846506967256826938 2838139 119 18335687339907479545 29717793 49 17132117930881933696 312425 54 13190343457287082257 34797466 226 17916589880706807890 3633792 109 16271933692347433242 4058900 60 18042413443726431195 4098825 35 15769505223291292545 5104073 3 17969488471819697530 59682541 35 8430304724063535374 59682541 52 17489590022002323039 59755656 215 18342459205788781847 60123966 16 17917995022798808288 6328613 192 18186807984743237453 633830 44 18188770686044890334 8988823 20 15195563499113300810 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 489.64 18.42 2.23 1.75 22.29 0.66 -0.83 -9.44 -6.44 1.66 0.05 -3.95 -0.24 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1024.875 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 278.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 24 20 42 10 27 11 25 26 4 32 17 39 43 33 44 37 15 22 38 3 14 29 1 12 5 8 28 9 30 31 23 36 13 18 34 19 40 35 7 6 41 21 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 1.45 10 -0.2 11 -0.2 12 0.36 13 0.36 16 0.63 17 -0.01 18 -0.15 19 -0.15 2 -0.08 20 0.44 21 0.05 22 -0.15 23 -0.15 24 0.17 25 -0.11 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.57 30 0.1 39 0.37 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.85 7 -0.49 8 -0.57 9 -0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 20 24 25 rings 5 6 12 13 14 15 rings 6 17 18 19 21 22 23 rings 25 0 0 0 0 0 0 0 1 5