1103 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 7 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 7 9 27 8 10 28 13 37 38 14 39 40 6 7 15 16 8 17 18 19 20 21 22 11 23 24 12 25 26 13 29 30 14 31 32 33 34 35 36 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 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 3.1077 -3.1092 8.0341 -8.0357 0.6572 -0.6266 1.8959 -1.9044 4.2957 -4.3043 5.5832 -5.5848 6.8465 -6.8554 0.6646 0.6683 -0.6225 -0.6319 1.8807 1.8683 -1.9019 -1.8906 4.3065 4.2814 -4.32 -4.2964 3.1256 -3.12 5.598 5.5828 -5.5931 -5.5797 6.8507 6.8736 -6.8659 -6.887 8.8671 8.0536 -8.8736 -8.0494 0.3677 -0.3632 0.337 -0.3745 0.4524 -0.384 -0.4433 0.4577 -0.474 0.4683 0.3529 -0.3695 -0.5097 0.4824 1.1104 1.0969 -1.0453 -1.0333 -1.0965 -1.0808 1.1184 1.0944 -1.1306 -1.1143 1.129 1.1042 0.9691 -0.9608 1.0128 1.0037 -1.0252 -1.0247 -1.1647 -1.1448 1.1329 1.1216 -0.2481 0.9309 0.2038 -0.9645 -0.0218 -0.0212 0.0499 0.0459 -0.0399 -0.0368 -0.0275 -0.0213 0.0003 0.0039 0.015 0.0133 0.0194 0.0208 0.8381 -0.9277 0.8393 -0.9219 -0.9086 0.8646 -0.8972 0.8719 -0.8787 0.8909 -0.8718 0.8977 -0.8449 -0.8471 -0.8629 0.8996 -0.8677 0.8948 0.8971 -0.8726 0.9017 -0.8682 0.0013 -0.7782 -0.0006 -0.7851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000044F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -14.4693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18131073749237347507 12091667 2 18335139791875209961 13533116 47 17313092017839703186 14123256 10 18410573980856490354 14251764 18 18411138021731605009 14251764 46 18410575084663091914 17834076 25 18342175565868823014 18006028 8 18344145890880306201 22224240 67 17240482524556781810 23521765 1 18341894090834051076 33684 2 18410573980856496843 42788 4 18410573981257468948 8209 1 18410573985156732397 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 268.19 24.67 0.77 0.59 0.17 0 0 -0.29 -0.56 0 0 0 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 475.562 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 45 16 4 49 37 42 24 43 11 19 48 12 23 13 17 51 26 10 34 9 21 40 46 44 54 22 50 35 5 8 25 7 15 47 30 41 6 33 36 53 29 3 28 14 52 27 38 31 20 2 39 32 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 0.27 13 0.27 14 0.27 2 -0.9 27 0.36 28 0.36 3 -0.99 37 0.36 38 0.36 39 0.36 4 -0.99 40 0.36 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 14 0 0 0 0 0 0 0 1 1