44495386 -OEChem-03282404373D 82 86 0 1 0 0 0 0 0999 V2000 -0.9217 -0.6643 2.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -3.8961 4.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -5.9740 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 1.1395 -6.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 2.9955 2.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -3.6067 2.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.9430 -0.4495 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5042 1.6937 3.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 6.2812 2.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -1.7895 0.6009 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8210 -0.4651 1.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1089 -2.9055 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 0.6637 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -4.8926 2.1502 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5675 -2.2448 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -3.2342 3.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -0.7413 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -1.9804 3.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 -6.0350 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -4.8997 3.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.7259 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 1.6527 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 0.4335 3.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -2.0458 4.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 1.5696 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 0.3635 4.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -0.8745 4.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 0.4059 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 2.5889 -3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 2.8634 2.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 0.2615 -3.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 2.4445 -4.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 1.2808 -4.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 4.0490 2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 5.0538 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 4.1591 3.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -0.0710 -6.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 6.1394 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 5.2847 3.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 -0.6778 -6.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -0.6839 -7.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.8973 -7.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -1.9033 -8.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -2.5101 -8.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -1.6056 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -0.1703 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -2.4879 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -3.6508 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.5730 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 0.3664 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -5.0270 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 -1.5933 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -3.2545 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 -2.2129 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -6.0267 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 -6.9963 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -4.9853 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -5.7669 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -4.0095 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 2.7871 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 1.4232 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 2.6281 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 1.8023 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 1.0596 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -3.0004 4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 1.2497 4.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -0.9266 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 1.6917 3.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -6.7284 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -0.3916 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 3.5006 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.6456 -4.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 3.2416 -5.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 5.0053 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 3.4252 3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 6.9492 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 5.4218 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -0.2120 -6.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -0.2159 -7.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -2.3675 -7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -2.3803 -8.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 -3.4591 -8.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44495386 > 1.2 > 2 93 73 30 53 37 78 46 17 86 4 24 26 31 11 74 60 88 96 67 47 68 83 65 63 19 51 38 32 85 12 23 1 81 95 61 49 5 62 72 58 59 89 22 64 69 84 71 70 44 36 92 6 77 20 25 76 91 82 57 87 3 54 13 39 10 9 66 75 34 90 48 79 97 7 29 21 56 18 52 16 43 80 55 45 94 40 41 14 42 35 33 27 15 50 28 8 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6F21A00000002 > 165.7019 > 65.975 > 10675989 125 15451891626277839954 11093857 51 16166013283758616800 11204353 107 15738438641553784998 11377469 6 15611498937568202549 117089 54 15535209220154416646 12633046 712 14955081528353152908 13692114 37 15160563938792352745 16708801 149 8057950030419186894 19319366 153 15094976996511557012 20775438 99 15380113291060522726 21599406 157 15161413608310434694 4015057 19 16103798478925303399 4046055 25 15391379784910190362 44280117 145 14819989950138970131 44344687 77 16608489876477231343 6004065 56 15672567926366923041 6700243 42 15831623283463706136 86090 222 15664973552531058436 9831232 110 15384896098037891278 > 856.23 16.5 9.7 2.28 51.63 1.61 -0.16 -7.97 8.14 -16.58 -3.02 -2.11 -0.28 -0.19 > 1848.891 > 465.5 > 2 5 10 $$$$