65068157 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 18 19 19 20 13 15 14 34 14 6 8 10 13 16 7 11 21 9 22 23 9 24 25 26 27 12 13 28 14 29 30 31 32 33 16 17 18 19 35 20 36 20 37 38 1 1 1 1 2 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 1 2 2 1 1 1 1 2 1 1 6 4 7 11 21 3 1 10 4 12 13 28 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 -1.7835 5.4685 5.34 1.2161 -1.7147 2.6682 3.064 0.9813 2.0996 0.5295 3.4283 0.9151 -0.9718 4.8286 -3.2776 -3.04 -4.567 -4.1334 -5.6314 -5.4196 2.8887 4.1079 2.9112 1.0535 0.0035 1.7209 2.601 0.8565 2.9578 3.4875 0.6968 1.9655 0.3275 6.3859 -4.7398 -3.9793 -6.6375 -6.2597 1.1284 1.5618 0.237 -0.5748 -0.0712 -0.5073 -1.9578 -1.4006 -2.4356 0.7038 0.4592 1.5411 0.5254 0.7113 0.5525 -0.0637 0.6397 -0.6112 0.0898 -0.5279 -0.2826 -2.085 -2.5591 -0.8222 -1.8928 -3.435 -2.4892 1.2675 1.445 0.0682 1.0092 1.8425 2.4673 1.7469 1.1206 -1.096 0.1465 -0.95 1.3173 0.8406 -1.0058 -0.2258 -0.9649 -0.4241 -0.156 0.9572 0.9244 -0.1719 0.4898 -1.3935 -0.0622 -0.0027 0.6776 -0.5548 1.2267 -1.2604 0.5079 -0.7196 -1.4749 0.1472 -1.0619 1.8871 0.9323 0.6845 1.8971 0.7121 0.533 1.5124 -2.3279 -1.4137 -1.4157 0.5466 2.1847 -2.2202 0.9152 -1.2644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E0DC7D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.8372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18259702311313781810 10366900 7 18411136952300832889 10906281 52 17240779345072151276 11405975 8 9943510925804973685 11578080 2 18196910237455651465 12107183 9 17338732456763189811 12236239 1 18201721743240057261 12596602 18 18202284706215628219 12788726 201 17632302216319763251 128620 24 18259985955117231551 13140716 1 17970074554483058104 13533116 47 18341613663945957619 13631057 29 18197209472274903975 13911987 19 17677066723304989748 14252887 29 18113621149055168130 14341114 328 18059855060373993498 14386348 63 17167585973060828059 14528608 73 18272369793430789572 14787075 74 18271806856256996416 14863182 85 18114190709364698166 15375358 24 17240203218163859555 15788980 27 12757152363752653081 17834072 33 18131632274657132686 18785283 64 17459768101108463445 19377110 9 18272079475100670842 200 152 18334857208464757493 20279233 1 16877666742611486267 204376 136 18114466746938724290 20511986 3 18271512140159648069 20645477 70 18115582647592463782 20681677 155 17989207062182161655 21054139 6 18264200477787119055 21065198 48 18202003175367244003 21267235 1 17560522906398511655 21503847 285 10879988064499230750 22079108 93 18342734165511055576 22224240 67 18335414716789625560 2297311 6 16271934822013483417 23402539 116 16989123162762263085 23536379 177 16988849371634661820 23557571 272 16128666227842224313 23559900 14 16415758630997119929 300161 21 18343016675569551141 33824 294 18114179705463144450 34797466 226 16917073299602190188 4072396 5 17240755195029773096 42630746 31 18334577940906071238 4340502 62 18260268563838922378 465052 167 16950281819579109008 474 4 18339641260724600376 5104073 3 18115022974936265433 5283173 99 16734095752519640557 542803 24 17846499223045676581 6913067 236 17676477367612979412 7495541 125 15554443015960492106 9981440 41 16548591987827257184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 12.44 1.69 1.27 1.42 0.73 0 -1.38 0 -1.95 0.3 0.61 -0.15 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 828.98 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 53 32 41 73 14 40 52 34 33 26 60 19 66 71 61 30 25 68 21 4 72 83 11 74 62 75 42 65 29 27 54 37 67 17 84 24 20 70 49 78 80 36 81 56 69 47 16 79 8 9 6 39 59 2 76 85 23 28 13 46 12 43 57 31 15 51 7 55 10 5 38 77 45 63 44 3 18 82 22 58 48 50 35 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 10 0.45 11 0.06 13 0.2 14 0.66 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 3 -0.57 34 0.5 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 5 -0.57 6 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 14 anion 5 1 5 13 15 16 rings 5 4 6 7 8 9 rings 6 15 16 17 18 19 20 rings 20 2 0 2 0 0 0 0 1 1