6419753 -OEChem-05052415523D 48 52 0 0 0 0 0 0 0999 V2000 4.4274 2.1115 -1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 2.2091 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6049 2.1518 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -1.3503 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.7858 0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -2.1790 -0.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0631 0.0539 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 0.0448 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 0.6136 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -1.2817 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.0850 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 1.6453 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 1.0869 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 1.7028 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 0.6958 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 0.2036 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 1.2416 1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -2.4387 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 2.9577 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 2.3244 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 1.4512 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 -0.7649 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -3.6985 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 1.7307 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 -0.4854 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7585 0.7623 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -4.7644 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -3.2398 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -4.5392 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1822 1.0541 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -2.1816 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 1.0342 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 0.3342 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 1.2937 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 3.9377 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 3.0936 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7192 1.3263 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 2.9463 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 2.2191 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -1.7421 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -3.8782 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 2.7098 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 -1.2822 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -5.7686 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -3.0105 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -5.3550 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8064 -0.8652 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0625 0.2304 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 30 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 18 1 0 0 0 0 6 28 2 0 0 0 0 7 30 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 6419753 > 0.8 > 1 19 25 9 28 23 16 13 24 6 12 22 21 20 2 5 26 14 11 27 10 17 18 7 3 15 8 4 > 44 1 -0.36 10 -0.2 11 0.13 12 0.08 13 -0.15 14 0.08 15 -0.15 16 0.05 17 -0.15 18 0.36 19 0.28 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 0.54 31 0.27 32 0.15 33 0.15 34 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 5 -0.57 6 -0.62 7 -0.8 8 0.17 9 0.05 > 4.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 donor 3 4 5 11 cation 5 4 5 8 10 11 rings 6 1 2 12 14 19 20 rings 6 16 21 22 24 25 26 rings 6 6 18 23 27 28 29 rings 6 9 12 13 14 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0061F52900000001 > 91.749 > 60.94 > 10 15 18040436616551660777 10050765 1 18195245512785066713 10165383 225 18411983598135472028 10369192 42 18334574693621068036 10411042 1 17763463920528975310 10554248 39 18196073475316238573 10721379 63 18199478666594952462 10906281 52 18041006158963259705 11297750 10 17607801695201452486 11719270 70 18410570691185854914 12236239 1 17894906395201436496 12293681 160 17917437565934063856 12597179 24 18334299802702738475 12730499 353 18412831278629384195 12788726 201 17468476367024969274 12895836 83 18192436496720153052 12977781 61 17750538258952619827 131258 43 17554909680586250102 13533116 47 18200309923471580187 13540713 4 18189354445289545283 13540713 5 17772765870371691377 14118638 360 18272927238127707247 14294032 229 18196097865771140027 14400156 266 17557152701332689622 14461889 52 18260834830377476227 14790565 3 18121502615759364324 15064986 96 18335419054764948570 15183329 4 15051741901616308945 15392192 104 18335707174277228835 15439362 3 18410575085517907286 15927050 60 18342454893526462206 15961568 22 17967253100520475285 17980427 23 17386569205674330183 18335252 98 18409172143441471699 19315958 150 18336267861057373005 20505436 4 17823413972152826112 20554085 129 18060125579574863352 21033648 29 18127116688230441552 21049683 271 18192437368667086294 21304303 172 10737825579099386991 21781055 127 18342744001408728816 22149856 69 18263946392845016505 22311459 1 18411135870824155145 23523766 6 17908989807486961022 23559900 14 18189900820879397891 244849 19 17823723909260707219 24771750 20 18410302389196264118 249999 5 18411134693327688122 27425 322 17387140969575784868 3298306 158 18271527593473201446 3411729 13 18334009480130015722 4058900 60 18410583885251581058 4073 2 18335143103411579323 46194498 28 18262518066103359407 5104073 3 18268996398053229827 5265222 85 18122911098929278264 5385378 56 18412267211731180529 57124632 79 18410568462319712014 57527295 17 16842796797106093348 59755656 215 18411984637226972236 6669772 16 18343025506170466606 6679774 75 18261097566502377210 6898599 12 17831307468960347588 9658208 31 18056473074851052378 9962374 69 18198047107162551263 > 579.85 17.02 4.91 1.11 29.39 7.63 0.22 -16.99 -1.5 -8.23 -1.01 -1.56 -0.59 0.58 > 1308.355 > 303.2 > 2 5 10 $$$$