70576117 -OEChem-04242420183D 55 58 0 0 0 0 0 0 0999 V2000 -4.0807 -2.1340 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -1.1181 1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 0.2920 -0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 0.3585 -0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 1.4298 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -0.9359 -0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 1.5417 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -0.9225 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.5115 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.8293 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3429 1.3882 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 2.6570 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 0.1477 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 2.6766 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 0.2014 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 1.3823 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 0.2600 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 0.3906 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 -0.9294 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -0.3488 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 1.1716 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -0.3075 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 1.2130 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 -3.2487 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 0.4735 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 -4.4820 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 -1.8391 2.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 1.6951 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 2.4045 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -1.0695 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -1.8100 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 2.4513 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 1.4636 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -1.7489 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -0.7846 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4196 1.4033 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 1.3473 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1763 3.5421 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8153 2.7051 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0785 0.0522 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 -0.7353 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 2.8660 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 3.5007 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 1.7470 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -0.8540 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 1.8180 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -3.4166 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -3.0754 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 0.5059 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 -4.6745 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 -4.3410 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -5.3606 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -2.3950 3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 -1.1655 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5799 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 70576117 > 0.8 > 1 32 15 4 47 25 55 52 6 38 43 49 57 36 56 48 20 24 33 51 50 45 9 54 23 46 29 58 60 10 7 62 21 53 40 28 3 31 11 44 19 12 39 2 59 14 5 42 41 30 34 17 16 27 18 37 35 8 22 13 61 26 > 28 1 -0.36 10 0.37 13 0.14 14 0.14 15 -0.14 16 0.17 17 0.72 18 0.1 19 0.39 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 27 0.28 3 -0.84 4 -0.84 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.37 > 7 > 7 1 2 acceptor 1 4 cation 4 3 5 6 17 cation 6 11 12 13 14 15 16 rings 6 18 20 21 22 23 25 rings 6 3 4 7 8 9 10 rings 6 5 6 15 16 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0434E7F500000001 > 101.11 > 35.549 > 10 15 18335148561972030281 10050765 1 18198061593675588905 10299344 5 18187649089932492736 10319926 262 18201710786509440859 10411042 1 17909548699487584711 10554248 39 18189607263705542671 10595046 47 18335422434682150732 10912923 1 18187359944001753706 10940486 97 18337675321064936253 11227688 84 17184196578611321855 11524674 6 17275105033424381471 11545043 162 17775286118209688842 11796584 16 18343025501695676582 12107183 9 17974281032926392842 12236239 1 18333734607008519100 12616971 3 17968089798840688722 12788726 201 18339084774422900384 13533116 47 16772955779453915190 13782708 43 17059772355013603782 13785724 45 17684644325906557474 14251764 18 18333734610913271693 14341114 328 18334292046371232786 14844126 61 18339924930825478699 14856354 85 18341618148207910319 15042514 8 18269278036196940615 15131766 46 16300946652062568253 15183329 4 18409449172093335413 15250474 111 18335127713742242138 15419008 47 16630524003425079608 15537594 2 18186239532799377834 1577012 14 18335140860652543437 16990350 14 17191803584252394001 17844677 252 18270405017596836808 20511986 3 18188198840897739992 20554085 129 17702087090016737137 21033648 29 16988552507658254642 21133410 171 17333593661507129951 21267235 1 18339650061476320271 21315763 178 18186519912949662064 21703447 108 17839170054560249905 220451 1 18259985976892592486 2303208 19 16988572342039027126 23081809 10 18334009493067359436 23516275 137 18118424868376922930 23522609 53 18042709289226221764 23559900 14 18131067164319896249 24771293 8 18189332541499700028 25147074 1 18260543433161219394 3004659 81 18335145241998928132 335352 9 18413389852533623853 34797466 226 17417817266175350244 3545911 37 18272938197892599461 3610482 184 18115042899046815422 397830 11 14491343970612735204 4073 2 17749963270722221048 5104073 3 18200593725866917625 5758199 1 17967819379853856252 67856867 119 18336830917377895636 7226269 152 17988926630956604305 > 523.98 18.5 3.32 1.19 11.06 3.59 -0.44 -3.27 -1.32 -7.04 0.55 2.09 0.43 -3.72 > 1119.41 > 287.5 > 2 5 10 $$$$