60187691 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 9 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 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 24 24 25 25 26 26 28 28 28 29 29 30 30 31 31 31 32 33 33 34 35 35 35 32 20 59 23 27 35 9 14 19 15 16 23 13 18 22 9 10 11 12 36 37 13 17 15 38 39 16 40 41 14 20 42 43 44 45 46 18 21 24 25 47 48 49 50 26 51 52 53 54 28 27 55 29 30 27 56 31 57 58 32 60 33 61 62 63 64 34 34 65 66 67 68 69 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 5 13 20 42 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 6.0607 2.8769 -5.5401 -2.2343 1.4628 -3.3197 0.8708 -1.0903 0.0566 -0.5962 -1.4986 -2.341 0.7107 1.8011 -2.1954 -2.9846 -1.2548 -0.3126 1.8628 2.0647 -2.5555 2.1077 -4.6202 -0.6094 3.3591 -2.8663 -1.9061 -4.8897 4.0303 4.0741 -6.3247 5.4164 5.4602 6.1315 -1.2067 -0.0302 -0.1058 -2.1946 -0.6409 -2.08 -3.1012 2.7283 -2.5149 -1.508 -2.3108 -3.8796 1.4677 1.4593 2.6211 1.1436 -3.3234 2.1245 2.9708 2.1512 0.1712 -3.8715 -4.6996 -4.2285 3.0415 3.4875 3.5646 -6.5501 -6.5234 -7.0226 6.0168 7.2106 -0.8751 -0.3751 -1.6409 0.3962 -1.4365 3.0988 -5.7799 1.3103 2.664 -2.351 0.7691 1.6403 -0.6657 1.3193 0.8366 -1.0136 -0.1044 2.6813 2.2223 -1.864 -2.8973 1.7127 -0.2935 -2.1815 -3.0978 3.0766 -4.2198 1.8157 -3.4995 -4.503 3.5143 1.0425 2.6848 3.9599 1.1382 2.7808 2.0073 -6.7633 1.5475 2.7083 0.6168 1.3811 0.5334 0.1235 -0.3624 2.9489 3.4683 2.968 2.194 1.0274 2.7055 0.5578 -0.421 -1.4177 -3.6118 -2.4421 -3.8273 -4.9646 -3.733 2.6773 4.3488 -1.5445 0.36 3.2977 4.8016 4.2839 3.1482 3.4584 2.0819 -6.892 -6.5523 -7.7179 2.528 -2.8659 -0.7161 1.0442 -0.9294 -0.1854 -0.5256 -0.5879 -1.2507 -0.4604 0.8089 -1.5137 -0.745 -1.2091 0.7558 -1.5389 -0.0259 -0.0864 0.4148 -2.7077 0.4236 -0.6188 0.1058 0.2648 0.5473 0.7786 0.6977 1.5235 1.4945 -0.2769 1.659 1.6177 -0.1536 0.7934 0.9398 -2.3425 -1.0685 1.286 1.4839 -2.5357 -1.1753 -0.6877 1.7647 0.4291 -1.9748 -2.1688 1.1735 0.6549 -3.1156 -3.2873 0.503 -1.5827 -0.5064 0.1945 0.181 1.1209 2.2031 1.7786 -3.8181 2.1429 -1.0158 0.995 2.6858 1.4261 -0.7943 0.8898 -0.0962 1.6208 1.2551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396642B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.068 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18266720541115382881 10165383 225 17901136072964310077 1100329 8 18122346783070813751 11399510 152 17616855074894919345 11578080 2 18270696302157285368 11763715 3 17533217711764866964 12107183 9 18262783091951510136 12597179 24 18271805705153026292 12788726 201 17829905569616283612 12925494 130 18340762668443596786 13140716 1 18265332807338650831 13540713 4 18058470797247478652 13692114 37 18335430032827684595 13726171 33 18195545898598370404 13955234 65 17977956679050272497 14565420 104 18197502827252416393 14849402 71 18124883348132985000 14910700 183 18048029675552993426 15347590 135 18272377464965613457 15439362 3 18270680845240361196 15775530 1 18271257083358217534 15878777 1 17250367318684372645 15927050 60 18341613685563030559 16989378 47 11676319179433141897 17980427 26 18052525583157590069 18393751 57 18336829702250654761 19319366 153 18198055890291244757 20587220 46 12836293265453539097 21033648 29 18267605558193210433 21796203 349 17043200181775285475 22182313 1 17916040104067105836 22223350 30 18335713689073216574 23845131 108 18410578357956056185 244849 19 17917167051840337276 25222932 49 15434031121380059289 3380486 145 17049339256728353732 345986 75 17538537191832368770 3886686 26 18335408033958234778 4058900 60 18269280049571881905 4409770 3 18045201976844325255 57527573 199 18131066009491008824 6058803 2 17970341740853076980 653340 110 18338527421222737115 6669772 16 18268706126108218621 6679774 75 17750813051070980706 6695519 79 18124625027863194337 6697151 62 17187267510356146911 7288768 16 18342737390857980133 79837 15 18410566305818829209 9658208 31 18268170715310890061 9777508 108 18410866476925134291 9896288 288 18266453399172149234 9981440 41 17917698124388277004 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 680.46 11.27 8.15 1.9 7.83 13.3 0.56 -17.19 -6.3 -12.33 -3.6 1.34 -0.35 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1475.231 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 375.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 31 43 16 36 33 15 47 5 29 19 48 11 45 22 30 25 10 42 32 37 39 4 44 27 41 40 13 9 38 23 26 35 46 21 24 14 49 8 17 12 6 3 34 18 28 2 50 7 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 -0.15 19 0.41 2 -0.68 20 0.28 21 -0.15 22 0.26 23 0.57 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.06 29 -0.15 3 -0.57 30 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 5 -0.81 51 0.15 55 0.15 56 0.15 59 0.4 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 7 0.05 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 cation 1 7 cation 5 7 10 13 17 18 rings 6 17 18 21 24 26 27 rings 6 25 29 30 32 33 34 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 35 1 1 0 0 0 0 0 1 1