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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03735B9900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.8025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.863 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458343039464798804 10050765 1 17975696400865662740 10165383 225 18334853918509220597 10411042 1 17688032333301162739 10670039 82 18131630063424813153 10835480 77 18268708484799878504 10906281 52 18341065063936649542 11007060 377 18272934963549877473 11135609 187 18335696110093379095 11315181 36 18413108373214342829 11621639 183 16444184202084150525 12838862 33 18262783134426396324 13248334 5 18048313345248163531 13631057 29 18342171216238577407 14117953 113 18335143090447140852 14150023 24 17967808336522455730 14251764 18 18342738511954928196 14394314 77 18341337682496715177 14556957 393 13182748090675029290 14790565 3 18409735023583724265 15021287 119 16805605914452603030 15064981 194 18191037896105963574 15183329 4 18410853265816929792 15400415 2 18262235646977830134 15419008 47 15339114624179856072 15461852 350 17418374718137895557 1577012 14 18130509634994776729 15849732 13 17749107798571617006 20554085 129 18201140110253206794 21236236 1 18336546135218325031 21298829 104 18413393116371041560 21360443 120 18333729104607261042 21403212 168 18187640293238168422 21424621 283 18342745078664258832 21756936 100 18272939323696160187 21781055 127 18131068174433686026 21792961 116 11815906621996805849 23559900 14 18268424806383288032 23569917 315 18408891737247966611 24771293 8 18341055137771992924 249057 3 18333732446898490836 3178227 256 18261685826359508025 335352 9 18408321107949847532 397830 11 15286221599360919404 4017518 198 18059861679884812574 4073 2 18188211030985519610 445580 204 18202567263081180752 44880568 143 16487263161986157600 4516262 110 18268712715326762793 5104073 3 18115303514237463320 5385378 56 18262239910836097315 57527293 21 16083375218412612529 5758199 1 18411983537863044025 59755656 520 18336258020480365183 6009941 240 17458065992910503360 6328613 192 18337956791941981212 636775 72 18201718483745833696 6371380 46 18341326777795568984 6669772 16 18412264999739614870 6691757 9 18342184392063812771 7226269 152 18130793347390940536 9953998 17 13839984421958540773 9961470 85 18124308565308183201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 24.06 3.24 1.15 24.95 3.31 -0.33 -17.76 3.58 -1.82 -1.44 -2.28 -0.68 -2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1323.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 2 16 15 12 18 37 29 34 38 24 30 23 35 19 32 27 10 6 14 17 22 13 26 31 28 11 25 8 33 20 4 1 36 9 7 5 21 3 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.11 11 -0.3 12 0.05 13 -0.15 14 0.64 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.16 22 0.12 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.42 29 0.28 3 -0.57 30 0.28 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.29 6 -0.57 7 -0.55 8 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 5 8 9 10 11 rings 6 12 15 16 17 19 20 rings 6 22 23 24 25 26 27 rings 6 6 9 10 13 18 21 rings 31 0 0 0 0 0 0 0 1 9