70680606 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 14 15 16 16 16 17 17 18 18 19 15 6 8 11 12 27 28 13 17 13 18 7 10 9 13 9 15 20 12 21 14 22 14 23 16 24 25 26 19 29 19 30 31 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 -3.8449 -1.5847 -0.9154 2.6333 2.5415 -0.2669 0.5525 -1.5897 -0.2832 -0.0386 -2.6699 -1.0767 1.9865 -2.4489 -2.7672 -2.7661 3.9793 3.8902 4.669 0.0347 0.9732 -3.6761 -3.2785 -2.2093 -2.3114 -3.795 0.0158 -1.7241 4.5059 4.3429 5.7496 -1.6903 0.1377 4.2078 -1.4942 0.6092 0.5745 -0.5339 -1.2383 -1.6769 1.9809 1.0089 2.8501 -0.4694 2.3329 -2.0545 -3.4308 -1.4015 0.6372 -0.3492 -2.7113 2.3705 0.614 3.032 -4.1415 -3.3507 -3.7829 4.6052 4.8168 -2.2241 1.5038 -0.3007 0.5075 0.0072 0.0767 0.588 -0.5847 0.0153 -0.0029 -0.0158 -0.0224 0.0394 0.0217 0.0538 0.0006 0.0446 -0.0308 -0.7129 0.5729 -0.5641 0.006 -0.0387 0.064 0.0002 0.0499 -0.0972 -1.7039 -0.8295 0.0835 0.0867 1.0448 -1.0339 0.0082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436801E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.4708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18197754667455574946 10369192 42 16482732264068581696 10411042 1 18267020746492203303 10616163 171 18410857620924609782 10967382 1 18122063104722677825 1100329 8 18410860975447061841 11045515 52 18115301301685863837 11578080 2 17678991989408544756 11680986 33 18197764704155964657 12173636 292 18195240014662178868 12553582 1 18267019642622395627 12788726 201 18334011683532712794 13140716 1 18411703201016100993 13538477 17 18262231119412029906 13583140 156 17702362019542903426 138480 1 16032955587321933421 14178342 30 18191568780240274250 14420673 8 17761206623494800698 14508225 48 18269258214147111293 14787075 74 17900540387318303196 14790565 3 18196097651276392129 15042514 8 18410016498755308507 15442244 35 18118963590693554874 15669948 3 18410290272808197510 16087824 20 18410575047248531285 16945 1 18266746770385336597 17492 89 18335702702694936890 200 152 18114739434207002174 20510252 161 18341615897434030922 21029758 11 18338230600016680343 21029758 27 18264497350305527019 21267235 1 18335712662713091794 21339142 36 18337944684054231551 21524375 3 17828206497596821944 21731228 192 17833840369397180153 22112679 90 18196394677970004405 221490 88 17543632388724315531 22182313 1 18123446509789754789 2306618 200 18201444635933792408 2334 1 18338797947868887169 23366157 5 17612587135088444549 23402539 116 18271515421614720423 23557571 272 18272943717131082542 23558518 356 18189623743817336258 23559900 14 18199744748967978290 25147074 1 18040437656028464190 2748010 2 18269538598144443721 3071541 12 17690565603631768041 3091708 16 9205338401397934201 352729 6 18194961834014768895 5104073 3 18409726236718557746 532947 4 17475518751368837364 54173680 148 18410572872760196235 68521 5 18410577300892610015 6992083 37 17969510299176148724 7097593 13 17827064109790747322 7164475 11 18409449181020737222 7364860 26 17619912098732362479 81228 2 18339379507836344643 90316 7 18411984671655366867 9709674 26 18199467662899328750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 365.22 6.94 3.95 0.7 7.05 2.19 -0.02 -3.33 0.11 -4.47 -0.2 0.12 -0.14 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 810.908 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 4 6 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.11 11 -0.18 12 0.1 13 0.67 14 -0.15 15 0.59 16 0.06 17 0.16 18 0.16 19 -0.15 2 0.33 20 0.15 21 0.15 22 0.15 23 0.15 27 0.4 28 0.4 29 0.15 3 -0.9 30 0.15 31 0.15 4 -0.62 5 -0.62 6 -0.2 7 -0.05 8 -0.24 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 3 4 5 13 cation 5 2 6 7 8 9 rings 6 2 6 10 11 12 14 rings 6 4 5 13 17 18 19 rings 19 0 0 0 0 0 0 0 1 11