44216842 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 35 16 8 8 8 7 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 2 2 2 2 3 3 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 27 28 28 29 30 30 30 26 4 5 8 21 27 30 7 9 13 11 46 47 10 12 31 11 32 33 14 15 16 17 18 19 20 22 34 23 35 24 36 25 37 27 38 28 39 24 25 26 42 26 43 40 41 29 29 44 45 48 49 50 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 9 6 10 12 31 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 39 40 41 42 43 44 45 46 47 48 49 50 1.8281 5.4333 -5.3953 6.199 5.2446 0.1272 -1.0132 6.0967 -0.1099 -1.6328 -2.0088 0.3583 1.3585 -3.4026 0.4676 0.687 2.4437 1.5265 -3.7343 -4.4075 3.8648 0.9057 1.1253 3.6968 2.7796 1.2346 -5.0711 -5.7443 -6.0761 -6.7815 0.3612 -2.092 -1.9213 0.1899 0.6046 2.3482 0.7031 -2.9661 -4.1954 4.529 2.8897 0.9779 1.3773 -6.5266 -7.1336 6.8562 6.2023 -6.8561 -7.2209 -7.334 -5.6945 2.5015 2.7533 2.5118 3.7394 0.1567 0.7412 1.3272 -1.1477 -1.1739 0.0123 -2.2483 0.6999 0.2979 -2.0313 -3.4926 0.3877 1.5662 1.4022 -0.5328 1.8077 -3.0585 -4.5198 0.9415 2.1201 -4.3028 1.6759 -0.2591 0.8451 2.9737 -1.2175 -2.1037 -0.9725 -1.098 -3.6737 -0.2745 1.8209 2.0615 -1.3974 0.6815 2.7855 -2.8762 -5.4835 -0.9052 0.9991 0.7384 1.5779 3.8709 2.1497 3.1791 2.2252 0.2529 1.3573 -0.9856 0.9965 -0.8536 -0.3893 1.3017 -1.4735 -1.6291 -0.7844 -0.5781 -0.5976 -0.4827 0.7956 -1.1159 -1.4164 0.4827 0.3023 -0.9785 -0.0745 1.6311 -0.2804 -1.155 0.7443 1.0931 0.5914 -0.6893 0.0958 1.6138 -2.461 -1.2829 -2.6666 1.2737 -2.1843 -2.2717 1.1452 0.6987 -1.5992 -1.803 1.5959 2.7003 -0.7155 -1.077 0.2813 0.9387 2.2923 2.237 2.1862 0.6906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2B20A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17903062671103045586 102385 1 17902220127052656461 10674148 151 18344145896182588872 10675989 125 18343308029050761592 10906281 52 18269845379527691180 10985338 8 17130994144405456189 11007060 377 18127128812542945864 12597179 24 18041003963776113899 12788726 201 17469328492077049950 12988421 55 18336529616784446700 13135754 10 16953101100357612282 13140716 1 18335134302290496406 13540713 5 18201143353496600263 13726171 33 17632309951983495041 13782708 43 11891869698596468016 13878862 14 18120925106859074277 13955234 65 18190747440252877915 14347332 77 10086551887295724620 14565420 104 18411423895066426977 14739800 52 17988070102840137849 14790565 3 18412541033266508716 14910302 57 11171840172488076200 14955137 171 18125437514910382926 15347590 135 18340499966974510035 15420108 30 18202272590018012463 15475509 35 17389409038652007683 15664445 248 17842568348744570742 15775530 1 17827059719796003469 15878777 1 8456211958034924262 15927050 60 18339641247950949230 16090146 7 17753034283581236790 17913733 40 18261103063331488597 17980427 26 18343010082562761150 1813 80 17833829370350353951 18393751 57 18262236754478395725 20642791 268 18055335960510942487 21049683 118 18056453249060455266 21133665 82 18341335574500079220 21344244 78 17768240220503302003 21421861 104 18193842535514858315 21424621 283 18341896337403224864 21796203 349 17687773557226235227 22956985 138 17896872162756707594 23558518 356 17762607795621749244 249999 5 18335983060578690979 283562 15 18122898991859829607 2838139 119 17631728386829870660 3380486 145 16397739065689921518 3411729 13 18341898437736606693 3418910 222 17469598509253023554 376196 1 17989205992645673532 394222 165 18272652312079551259 4058900 60 18410018748970063936 4516262 110 18411133628777237701 5104073 3 18268161855953836377 5385378 56 18337394846504108817 5895379 119 17055284978094368833 59755656 520 18264480853409769262 6703917 75 18118138067481703324 79837 15 18191870234793000179 9841814 1 18049166566608213215 9896288 288 18268715077168638827 9981440 41 18337394937062471275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.63 13.78 6.46 1.7 12.9 9.79 0.3 -19.98 4.42 -8.85 4.21 -0.01 0.92 -2.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.455 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 37 35 10 40 33 21 16 23 7 34 44 36 45 29 28 43 8 26 20 48 47 13 14 19 38 22 41 46 4 42 17 39 25 27 5 9 15 32 24 30 6 18 31 12 11 3 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.11 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings 30 1 0 1 0 0 0 0 1 1