58612662 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 16 16 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 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 8 8 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 22 23 23 24 24 24 25 25 26 26 27 28 29 29 29 3 4 5 8 9 12 39 10 12 22 23 9 11 10 13 14 16 15 14 30 31 17 18 32 33 34 20 35 21 36 20 21 22 37 38 40 25 26 27 28 29 27 41 28 42 43 44 45 46 47 1 2 2 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 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 6.086 2.7786 4.8667 6.2007 7.2244 2.3483 -4.7255 5.5175 4.155 3.7243 6.4564 1.7567 4.6938 6.0521 0.3276 7.9248 -0.1957 -0.5298 -2.4338 -1.5764 -1.9106 -3.8734 -6.0874 -8.7902 -6.7994 -6.7267 -8.1508 -8.0781 -10.2352 4.3888 6.7823 8.2913 8.1856 8.4867 0.4136 -0.1455 -1.9704 -2.5545 5.0086 -4.2306 -6.31 -6.1803 -8.6952 -8.5656 -10.5191 -10.4627 -10.8514 -1.8433 -0.8766 -2.7072 -2.238 -1.9026 1.6661 0.6193 -0.176 0.1618 1.4919 0.8587 0.4944 2.5182 2.1889 0.2913 0.5726 -0.9355 1.3218 -0.1013 -1.1318 1.1255 -0.3055 0.2807 -0.3935 0.5089 -0.2847 0.1717 -0.6219 -0.7541 3.5607 2.9946 0.2875 -0.1813 1.4689 -1.7684 2.2857 -2.0909 1.9458 -3.6825 -1.298 0.9497 -0.4657 0.3561 -1.06 -1.0275 -1.6159 0.0917 -0.066 0.0056 0.5871 -1.4575 0.8302 0.0434 -0.2111 -0.0362 -0.0073 0.0161 -0.0413 0.0405 0.0105 -0.0184 0.0641 -0.0728 0.4725 -0.3211 0.1103 0.4956 -0.2981 0.1373 -0.1367 0.0118 1.0409 -1.2399 1.1152 -1.1656 0.0909 0.0288 -0.02 0.9178 -0.8218 -0.3643 0.81 -0.646 0.822 -0.6038 0.6151 0.4714 1.9055 -2.162 2.0375 -2.0325 1.1129 -0.5458 -0.2298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037E5BB600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17023180574272017853 10050765 1 16484985111606106069 10299344 5 18060137648448717199 10580692 12 18411419518336418721 11135609 127 18264770051329476604 11315181 36 18273216427081673393 11719270 70 17131836456011056702 12082328 90 18411416203644987797 12089408 11 17989488533591599873 13533116 47 18343300362560076888 13617811 41 16370728110801449486 14118638 360 16443615819223516545 14170010 4 18260548935467876340 14251764 18 18202565086012536393 14251764 46 18410573998036366017 14294032 229 16127276406553243057 14849402 71 18200034070681842321 14856354 85 16988561343192102629 15131766 46 15623661778461137992 15183329 4 18411698789952442249 15198563 99 17458616767080703453 15301273 46 17240481407949531093 15328684 2 17417257511646086315 15419008 47 17312813892885554677 15510794 2 18040719186866156371 15840311 113 17968379051855954125 15849732 13 17603585249029892063 16120349 18 18410009970152077192 19301679 30 17273987843948448348 20157964 124 18410856564662809094 20771845 140 16630521796529131894 20771845 171 13984660309693740658 21150785 3 18060420240169769609 21267235 1 18408888403840596164 21315759 40 18131917070297898913 21315763 28 18411982455974780217 21362267 20 18339361985705861275 21362267 313 16629977516850929427 21781051 124 17168444725912462075 21792934 111 18411973654996142384 22224240 67 17822290215202256595 232437 2 18410856568229730671 23559900 14 18334855065292102672 249057 25 17775017794797762265 249057 3 16009035012180703119 255183 451 17914344481429194062 2835820 82 18268431235507101974 335352 9 18408606981025849092 3633792 109 18408602531075947873 4073 2 18115591594494313674 4625314 4 18335419098020147341 5283156 175 17775568632853113639 59520757 100 15936702561056859762 67123 10 18412263965363606409 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.94 31.04 2.04 0.9 48.11 0.31 -0.09 5.38 -0.59 -5.69 0 0.91 0.2 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1250.171 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.49 10 0.23 11 -0.14 12 0.33 13 -0.15 14 -0.15 15 0.05 16 0.14 17 -0.15 18 -0.15 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 0.3 23 0.18 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.68 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.65 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.63 8 -0.01 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 3 4 5 anion 5 2 6 9 10 12 rings 6 15 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 8 9 10 11 13 14 rings 29 0 0 0 0 0 0 0 1 1