41069276 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 52 53 54 55 56 57 16 8 8 8 8 7 7 6 6 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 1 4 -1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 20 20 21 21 23 23 23 24 24 24 25 25 26 26 28 28 29 29 30 19 22 14 20 17 27 27 11 12 17 17 22 52 9 10 13 31 11 32 33 12 34 35 36 37 38 39 18 40 41 15 23 24 16 42 43 19 21 25 26 20 44 45 22 27 46 47 48 49 50 51 28 53 29 54 30 55 30 56 57 1 1 1 1 2 1 2 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 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2.7715 6.2566 0.445 1.5452 3.5604 -1.378 0.819 -4.0742 -3.047 -3.3531 -1.9987 -2.3242 -5.0669 6.6182 5.3621 4.1971 0.0087 -6.1205 4.2026 5.3428 2.9812 2.1159 7.3204 7.6126 -7.3048 -5.9132 2.6678 -8.282 -6.8902 -8.0746 -4.6141 -3.5324 -2.5385 -2.85 -4.0765 -1.2684 -2.4628 -2.8208 -1.8025 -5.5699 -4.555 5.0808 5.6097 5.8758 5.0006 8.148 6.6467 7.7184 8.5034 7.9292 7.1723 0.4647 -7.4776 -5.0003 -9.204 -6.7299 -8.8355 -1.6942 -0.3462 -2.8581 2.0528 2.8746 -1.4372 -0.5789 -1.0334 0.1049 -2.381 -0.1067 -2.556 -0.8366 0.5695 1.345 0.4254 -1.7075 0.1786 -0.8272 -1.399 0.6789 -0.3925 -0.1604 1.558 -0.228 1.5268 1.9847 0.7136 2.4684 2.0618 -1.0397 1.0685 0.1742 -2.4405 -3.2037 0.7 -0.0451 -2.5938 -3.5086 -1.7852 -0.5481 2.096 1.8665 -2.1603 -1.8586 -0.7724 -0.8402 0.5481 1.0347 2.3216 2.0598 0.226 -1.2751 1.8577 0.3972 3.5179 2.795 -0.3901 -1.8158 0.8419 1.8841 1.2821 0.9502 1.0518 -0.0742 -0.0403 -0.2027 1.0534 0.9093 -1.2173 -0.7585 -0.2839 -0.1177 0.9314 -0.8686 -0.6924 -1.4602 0.5802 0.5122 0.3978 -1.3827 -0.2541 -1.1599 1.314 0.0691 -0.8368 -0.2224 0.8835 0.1416 -1.0107 -1.1764 -0.1603 0.9813 2.0447 1.8864 0.7761 -1.4489 -2.1445 -1.0335 0.6458 -0.8814 -2.3929 0.0216 0.929 1.1322 -1.7492 -0.6646 -2.2521 1.5566 -0.0197 -1.6479 0.5481 -1.0658 0.0288 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0272AADC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10953464037390408774 10369192 42 18334575721014920711 11115154 58 16988852656857421889 1200032 147 17675926473501084475 12596602 18 13262668206774930061 12664476 115 18407757045974715293 13690498 29 17916012642463674191 13944108 23 18194116305410040645 14211702 104 10231458771325608685 14931854 50 18271816700522147672 14933364 13 18411980252835522253 15064981 194 18268726055304838473 15183329 4 17918276429029135907 15188451 53 11671782658986538735 15510800 12 11383827229820035557 15530120 55 16986286526069079445 1577012 14 18187076248606403459 16126227 98 18113623387387471503 16994733 274 17458905938749368981 18608769 82 18187369865724679115 190975 80 9871747996804411646 21033648 29 18188767374345251306 21223535 225 18340754975767052613 21298829 104 18187086143904748181 21585482 111 18115301152217434485 21623969 137 10953732305268714106 221357 26 18202002118541856864 22224240 67 11602822414815565200 22393880 68 18340480183358650907 23389318 12 12895064150628028770 23559900 14 18271803587570262088 249057 3 17703788141457121487 25222932 49 11671789252030220972 2747138 104 17897733287484901579 3004659 81 17275381010584664875 3663271 9 12757141352047350389 4073 2 17967255295644382827 4098825 35 18202561796336821271 4340502 62 12901546840904249504 444735 79 8574713502860186401 4461854 278 11025807469929238816 53794403 172 18115870866084944261 5385378 56 17386001728593789970 57035037 87 18260832653093158404 5718773 13 11023820674371724575 59682541 35 7853567994304675150 59682541 52 17847063259652399310 9689198 14 18334862689011845607 9896288 288 8502116049088313439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 25.02 2.78 1.41 16.71 0 0.01 -14.03 -10.49 1.26 0.58 -1.3 -0.28 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.549 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 33 57 77 63 76 5 103 106 38 68 72 36 110 84 87 25 113 85 111 55 86 94 34 26 40 62 30 51 31 96 74 91 23 20 109 90 82 50 58 112 83 70 80 93 21 79 81 28 78 6 16 107 54 60 102 66 98 65 37 22 42 35 108 24 73 101 46 10 64 56 47 49 92 19 15 7 105 9 29 67 2 53 4 97 95 39 99 32 14 48 104 8 61 41 12 75 11 43 27 45 100 44 18 52 59 13 89 69 17 71 3 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 11 0.3 12 0.3 13 0.14 14 0.28 15 0.18 16 -0.18 17 0.69 18 -0.14 19 -0.14 2 -0.56 20 0.46 21 -0.23 22 0.1 25 -0.15 26 -0.15 27 1.03 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.9 5 -0.9 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 14 23 24 hydrophobe 3 4 5 27 anion 5 1 16 19 21 22 rings 6 18 25 26 28 29 30 rings 6 2 14 15 16 19 20 rings 6 6 8 9 10 11 12 rings 30 0 0 0 0 0 0 0 1 4