5282181 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 26 72 27 73 4 5 8 11 6 9 30 7 10 31 7 32 33 34 35 12 36 37 14 15 38 13 16 39 40 41 13 42 43 44 45 17 46 47 48 49 50 19 51 18 52 53 20 54 55 21 56 24 25 57 22 23 26 58 59 27 29 60 61 62 63 64 65 28 66 28 67 68 69 70 71 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 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 8 5 11 2 1 4 3 9 6 30 2 1 5 3 7 10 31 1 1 9 4 14 15 38 1 1 26 1 28 22 66 2 1 27 2 28 23 67 2 1 10 5 13 16 51 19 2 1 19 16 56 21 22 23 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -8.0136 -5.0085 1.3134 2.6236 0.5239 2.1423 0.7133 1.4812 3.5697 -0.8349 0.629 0.1237 -0.764 4.8593 3.9424 -1.9995 5.6959 6.9216 -3.2801 7.7998 -4.4471 -5.7709 -4.5352 8.2912 7.0181 -6.746 -5.5365 -6.8931 -3.8191 3.146 1.0506 2.1293 2.8034 0.5968 -0.0002 1.971 2.0948 3.087 -0.4079 1.1443 0.6021 -0.4138 0.2972 -0.3293 -1.7153 5.4907 4.5949 3.1716 4.8409 4.1633 -1.9441 6.0081 5.0712 6.5981 7.5335 -3.3449 8.6722 -6.2132 -5.6479 7.4841 9.0361 8.767 6.2004 7.6828 6.6004 -6.3969 -5.6909 -7.5532 -7.3935 -3.9216 -3.1531 -8.6202 -4.1665 -0.9758 1.1099 -0.8998 -0.0775 -0.0454 1.3918 1.3829 -2.32 -0.3947 -0.6323 -0.98 -2.9572 -2.0582 0.4522 -1.8826 0.0083 0.3488 1.2679 -0.5918 1.1113 0.0494 -0.6241 1.4241 -0.3235 1.562 -0.457 1.6622 1.0201 2.4288 -0.2462 -0.0811 1.8222 2.0137 2.1228 1.6372 -3.0089 -2.2872 -0.1823 -1.3235 -1.6777 -0.0102 -3.2076 -3.9073 -2.0257 -2.576 0.1784 1.5054 -2.5002 -2.059 -2.2469 1.0007 -0.6926 0.6047 2.3119 1.0493 -1.6067 1.766 -0.2015 -1.6945 -1.0078 -0.3589 -0.7017 0.8791 1.6023 2.5644 -1.0394 2.733 1.0949 1.5623 3.4415 2.2983 -0.8608 1.5594 0.2639 -2.0222 -0.4527 -0.5145 0.5697 -0.5187 0.0551 0.1243 -1.6636 0.8405 -1.8415 0.4721 1.348 -1.6272 -1.6421 0.6701 -0.345 -0.3395 0.9502 0.9173 0.7796 1.042 0.2914 1.1154 2.1543 -0.1257 -0.8154 -0.5075 0.8218 0.437 1.5385 -1.5265 0.0951 0.8539 -0.7365 -0.5633 1.0337 -2.6258 -1.7716 -2.508 -2.3489 -0.4507 0.992 2.3565 1.4591 -2.4829 -1.7854 -2.1065 -2.2464 -0.6341 0.2473 -0.2238 0.5138 -0.435 -1.2238 1.3183 0.7999 1.9548 1.2517 1.3947 1.9182 0.2048 2.4048 3.0246 2.013 -0.987 -0.993 -1.3808 0.3056 0.4438 1.6685 -0.4874 -2.2095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050998500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.5343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.809 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341050804898739544 10299344 5 13326858829006379733 10930396 42 18339341051670471928 11136131 41 17968933063777016082 11719270 70 18334579032086552058 12422481 6 16950561061135980430 13673619 4 11025792111811275382 13811026 1 18408325471367919394 14251764 18 17240202144807092376 14767858 380 14476963389576514464 14856354 85 9943804495752370961 14955137 171 9367338224105157674 15131766 46 16301506329366746700 15183329 4 17749118768013016676 15301273 46 10881397642885298382 173720 79 17676491648817062236 18608769 82 18261966253686335195 20105231 36 8718829807913051368 20554085 129 18412820300988596194 21049683 271 12895067435951417746 21150785 3 16415478255257769236 21403212 168 17749384867418524330 21521721 280 16988849384213829486 21796203 349 11455039355102955543 21859007 373 18040989640339996892 23522609 53 13829313682938476034 23569943 247 13046483381457583832 24771293 8 18272097093341920424 2838139 119 17240484727996337077 34797466 226 16343713127403016900 4258327 124 16486408932188779704 4340502 62 18408609150047851438 5028188 123 7925622311345755968 5381727 24 15140681398099252681 6004065 56 18202284740354125664 6371009 1 18260837002713497572 6394761 36 13695585550896852808 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.07 22.38 2.3 1.66 6.53 0.68 0.29 -9.35 -3.59 -0.05 -0.33 1.54 0.02 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.088 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 8 9 6 7 4 5 10 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 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 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 6 0 2 2 0 0 1 1