60193799 -OEChem-05042419223D 80 85 0 1 0 0 0 0 0999 V2000 4.6032 -1.0484 2.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -3.5124 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 -0.9092 1.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -4.5967 -2.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 -0.5816 -1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 6.4990 -1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -1.2475 0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 -1.2516 0.9806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 2.3611 0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -0.0147 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -1.0843 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 1.1992 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 0.3442 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -0.5867 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.1370 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -0.0493 0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1859 -0.7976 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -1.6864 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 2.5194 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 3.2226 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -2.5062 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 0.1148 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -2.6070 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 -1.2808 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 3.1925 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 -1.7994 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 2.6983 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 4.5577 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -3.9949 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -2.2533 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -0.6628 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0397 -2.4973 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 4.5272 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 5.1998 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 -5.0352 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -3.4056 -2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 0.2111 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1922 -1.5078 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 7.1329 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -2.0516 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -0.7811 2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 1.2078 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 0.6433 2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 -0.9671 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 0.2245 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -0.1574 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -1.6580 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.4614 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 -1.9499 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -2.5928 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 0.9749 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 0.2393 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -1.9281 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 2.6909 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 -2.5898 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 3.2036 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 1.8050 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 3.3571 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 5.0335 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 -4.3269 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4156 -3.9269 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 -2.0319 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.3566 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -0.0393 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -1.1118 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 -3.1140 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -3.1731 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 5.0352 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.9289 3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -5.9613 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -5.2960 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -3.5907 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -3.1618 -3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 0.7900 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1207 0.9265 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1408 -2.0547 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1794 -0.9607 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 8.1603 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 6.6554 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 7.1976 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 69 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 34 1 0 0 0 0 6 39 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 33 2 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 34 2 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 36 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 37 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 38 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > 60193799 > 1.2 > 1 11 26 17 18 27 2 21 16 23 15 25 3 5 8 4 14 29 13 24 22 20 19 28 10 12 9 7 6 > 36 1 -0.68 10 0.18 11 0.3 12 -0.18 15 -0.33 16 0.48 17 0.3 18 0.3 2 -0.57 20 -0.15 21 0.57 22 0.28 23 0.06 24 0.57 25 -0.15 26 0.06 27 0.26 28 -0.15 3 -0.57 33 -0.15 34 0.08 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 5 -0.56 54 0.15 59 0.15 6 -0.36 68 0.15 69 0.4 7 -0.66 8 -0.66 9 0.05 > 10 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 5 9 12 15 19 20 rings 6 19 20 25 28 33 34 rings 6 4 23 29 30 35 36 rings 6 5 26 31 32 37 38 rings 6 7 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C0700000001 > 111.2745 > 71.228 > 10258939 38 18267291063798033530 10556698 54 17465054382191578429 10815517 723 17982461386837585265 11093857 51 18126005116149582800 11297010 23 18120082042968922837 11297750 10 18127397970244548234 11386260 185 18338216216994146269 11513181 2 18342175570696781109 11991303 11 17255136548895603079 12633046 712 18044125456308723899 12788726 201 17755585940926286699 12977781 61 17695887957476295394 13540713 4 17841131274784280722 13690498 29 17836673841307025366 14918310 93 17846224336844549054 15081414 286 18336552706644369121 15198563 99 18122630452917744543 15324884 4 17411875312403054186 15420108 30 17619609720393124008 15444296 8 18053389803296298111 15484559 13 18265051521567510310 15664445 248 18339087093841603660 15775530 1 18126842691155159792 16989378 47 17774184355876931039 17909252 39 18413385419304207392 1813 80 18200320922239935463 18365409 1 17269181058105818838 20775438 99 17548100387266640486 21033648 144 17466513721536597201 21133410 58 18410843370619527503 21857420 4 18334853883791066044 24771750 20 17829057846035354077 255183 451 18343023268413474903 3103668 31 17903357005565677629 3388396 114 18048073785531138638 376196 1 17683518803365363193 4017518 198 17913782880226806940 4066623 53 18260546671719217206 4144715 1 18334296496753949459 4353968 344 18194420901072056182 46194498 28 18263071271356611231 5081480 168 18261972786093650007 5223283 242 18337954485834381967 6679774 75 8847855371423662633 6695519 79 17334793353721092739 70251023 43 18340771429428158098 > 752.44 12.1 9.03 2 26.37 14.22 0.01 -12.98 2.78 -12.38 6.68 -0.94 -1.45 1.71 > 1624.613 > 407.4 > 2 5 10 $$$$