9581249 -OEChem-05211310063D 44 45 0 0 0 0 0 0 0999 V2000 2.0886 -2.0866 2.3748 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 1.1808 -1.9389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 -2.5326 -0.6853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 1.4226 0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.1277 0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 0.5208 0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -0.1498 0.9544 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 3.4146 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 3.9948 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 4.2744 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 3.4637 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.9521 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 1.1628 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -0.5022 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -1.5437 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -0.0976 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -0.9045 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -2.1696 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -0.7234 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -1.7596 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8457 -1.5917 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -0.9754 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 -2.3424 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -1.7259 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 -2.4094 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 3.8934 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 3.4977 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 5.0607 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 3.9476 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 5.3286 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 4.2114 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 2.8805 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 4.4920 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 3.0469 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 1.1931 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.3216 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -0.1205 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -2.9780 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 -0.4053 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -1.5484 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -0.4563 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5707 -2.8746 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 -1.7786 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 -2.9939 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 17 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 9581249 > 0.8 > 1 17 19 36 24 41 37 14 16 39 13 44 29 32 43 35 22 20 45 9 23 18 31 4 12 26 34 25 40 38 15 10 33 30 11 2 42 5 7 8 3 27 6 28 21 > 32 1 -0.18 12 0.39 13 0.39 14 0.1 15 0.18 16 0.18 17 0.1 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.18 35 0.06 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.46 6 -0.49 7 -0.46 8 0.06 > 6 > 7 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 4 8 9 10 11 hydrophobe 6 14 15 16 18 19 20 rings 6 17 21 22 23 24 25 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 009232C100000001 > 85.3475 > 35.52 > 102385 1 18412543214957869513 10622 236 17752472179857913034 11552529 35 18050848823846223112 12107183 9 18271822207340225833 12166972 35 18114186362483222511 12553582 1 18408885131334103443 12633257 1 14404895925234735791 12788726 201 18118959183751154385 13583140 156 14620513372514090723 13631057 29 18336829689438663826 13782708 43 17774721932092313102 13911987 19 17537184775266536844 13955234 65 17838619216910625081 14068700 675 18260545585503875926 14251757 5 18190733142739409237 14767858 380 18262253221741211556 14950920 106 15194989570596405231 17539 30 18338514110829527525 1813 80 18201726184246797589 18222031 100 18272083928971265063 19026451 147 18338236076142102910 20626108 58 18272928358285723467 20775438 99 17762039335526785667 20775530 9 18334009476119754881 21401589 2 10809633580002990285 23559900 14 17604426444329603815 23598288 3 18191884318001358665 23622692 118 18337114475761313244 3004659 81 18186800279181725890 3388396 114 17897473737894231348 351380 3 18343023306825599931 46194498 28 16879354630742032687 463206 1 18335140937972894419 6058803 2 17900272910077983488 633830 44 7925642089417186865 6438754 60 18113615694599695917 6669772 16 17905329876885553372 70251023 43 18410296904300869994 7471813 234 18408047299426787876 7970288 3 18342738528797856767 > 500.17 13.28 5.04 1.71 3.64 6.57 0.04 -19.21 4.18 1.18 -0.37 -0.08 -0.48 -1.48 > 1021.989 > 290.6 > 2 5 10 $$$$