51900027 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 16 8 8 8 8 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 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 20 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 29 30 30 31 31 32 16 18 19 23 19 21 25 20 25 29 32 28 18 20 41 24 28 52 12 13 33 34 14 35 36 15 37 38 16 17 16 39 40 18 19 21 22 42 43 44 45 27 46 47 25 26 48 49 50 51 53 54 55 29 30 31 56 32 57 58 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 2 1 1 21 4 20 22 42 1 1 24 10 26 25 48 2 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 -2.9782 -1.5831 -2.4564 1.8092 -0.7643 2.6605 2.8217 5.5974 -0.9921 3.3939 -6.2784 -4.9266 -6.098 -3.9916 -5.3667 -4.1961 -2.797 -2.15 -2.288 -0.3632 0.9265 1.6096 -1.026 3.5547 2.6374 3.3089 -0.2947 4.4453 4.11 4.8848 4.0169 2.7734 -6.8423 -6.8724 -4.4621 -5.0998 -7.0742 -5.5277 -6.0581 -5.0512 -0.5212 0.6286 2.5212 0.951 1.9123 -1.8305 -0.3273 4.5815 4.0041 3.4329 2.2916 2.4682 -0.9832 0.4843 0.1641 5.9428 4.266 1.8037 -0.2982 1.7699 0.022 1.4311 0.8721 3.4615 -2.6208 -0.5475 1.057 0.03 -1.5385 -1.0891 -2.4269 -0.6253 -1.6865 -0.9262 0.1335 0.3815 0.5986 1.2786 2.0868 2.2499 2.3339 1.4519 2.2369 1.8467 3.6112 -0.864 -2.3002 -3.4343 -4.5215 -3.9742 -2.0782 -0.6572 -1.9302 -0.2925 -2.7706 -3.3216 -0.9807 -2.4077 1.4499 3.0726 2.8493 2.7359 1.2779 2.5492 1.6177 1.7117 1.3325 2.9252 1.5848 -0.3293 4.3366 3.4172 4.0585 -3.4774 -5.5724 -4.3899 1.9914 -1.676 -2.8933 1.1733 3.2726 0.5126 -0.0025 -0.7556 0.9323 -0.3192 -0.8494 -1.4258 0.3904 -0.3521 1.5213 0.9812 -0.5361 0.6555 -1.8024 2.1857 2.0698 3.4194 -2.8681 -0.4847 0.4411 -1.9325 -2.5141 -0.471 -0.2932 -0.3694 -0.109 0.1079 -1.6184 -0.575 -1.9553 -2.1581 0.7506 0.1088 1.998 2.2838 0.1205 1.6885 3.3248 4.1463 3.8253 -3.5797 -3.3143 -0.201 -2.6048 -2.0765 -2.2449 -0.1022 -2.068 -1.77 -3.4002 -0.5856 -0.0827 0.3396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317EE7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.5214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18198349455210620882 11285246 1 17678464060639027122 11828532 37 16299240179539700243 12147406 95 17605526973189337251 12202916 173 17532086275639800480 12422481 6 15554179081667219541 12633257 1 16917068905845320357 131258 38 17845369015271293342 1361 2 18043539527609595911 13911987 19 17974036095738493164 14251757 17 17968938570404454634 14480069 147 18413110537092155859 15403338 16 17988930006826713455 15475509 35 18129101293949498587 15475509 8 17968093093713783269 17809404 112 17906150877401760618 17909252 39 18187085057489363148 19315092 285 18343309170989231942 19319366 153 18057603376999308620 20775530 9 18266748974178787562 208703 8 17703517597367845374 21057603 40 18263927808063583887 23598288 3 17487342534135472720 24893989 43 16666565153598597451 345986 75 17489875929406531875 404807 14 18191591848404197007 4093350 32 18044657744595951269 46194498 28 17895197731538506124 484985 159 17545327371887061830 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.35 12.78 4.87 3.04 6.87 2.97 0.92 13.65 -2.41 -7.21 -1 1.35 -3.28 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.4 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 30 50 17 54 72 73 28 24 38 26 39 59 65 49 35 2 62 43 31 42 7 48 9 55 27 11 46 25 22 6 64 45 63 32 61 16 34 40 3 23 5 57 13 8 47 58 56 4 68 66 18 51 14 29 53 52 19 60 12 69 71 70 15 33 21 41 67 44 37 20 10 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.73 12 0.18 14 -0.18 15 0.18 16 -0.14 17 -0.09 18 0.1 19 0.81 2 -0.43 20 0.57 21 0.34 23 0.28 24 0.36 25 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 41 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 14 16 17 18 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings 32 2 2 0 0 0 0 0 1 14