60190037 -OEChem-04192416183D 76 81 0 1 0 0 0 0 0999 V2000 -2.5511 -4.4792 -2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 2.4352 1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -5.3478 1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 5.0224 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8417 1.0560 2.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 3.9760 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 1.1206 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -1.1323 -0.7639 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2124 -4.0382 -0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 2.4056 -0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 4.3413 -0.4427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 -0.3766 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 0.4740 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 0.4812 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -0.2222 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -1.8794 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -2.5690 -0.9793 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7479 -2.8171 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -2.5265 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -0.7697 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -3.8913 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -3.0790 -2.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 2.0310 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 -2.1208 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -4.8616 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 0.3861 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 -3.0822 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -4.4316 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 1.6608 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 0.1829 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 3.3112 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 1.2541 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 2.7321 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 4.3995 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 3.3234 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 2.5288 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -6.7139 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 4.9974 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 2.3786 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7734 -0.2725 3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 4.1127 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 1.1760 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -0.0636 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -0.0485 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 1.1836 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 0.8247 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -0.4224 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -3.1444 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 -4.9186 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 -1.6087 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 -0.5543 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 -2.8484 -3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -2.6711 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -1.0752 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -5.8942 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 1.8083 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 -2.7628 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -4.7895 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0367 1.7635 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -0.8283 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 3.3637 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 -7.3019 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -7.0747 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -6.8824 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 4.9523 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 6.0556 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 4.4991 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 2.4365 -2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 2.5868 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 1.3514 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3952 -0.9626 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7376 -0.6182 3.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 -0.2467 4.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.8753 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 3.5318 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 5.1662 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 58 1 0 0 0 0 2 23 2 0 0 0 0 3 28 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 32 1 0 0 0 0 5 40 1 0 0 0 0 6 33 1 0 0 0 0 6 41 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 49 1 0 0 0 0 10 23 1 0 0 0 0 10 31 1 0 0 0 0 10 56 1 0 0 0 0 11 35 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 36 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 M END > 60190037 > 1.2 > 2 79 26 57 41 77 76 46 29 55 62 54 23 27 44 67 47 60 50 52 21 72 49 36 39 73 78 32 43 56 61 71 40 16 75 69 17 37 22 66 15 10 31 20 18 64 38 33 30 25 14 58 4 45 7 74 65 70 68 42 51 35 11 34 59 8 9 24 53 13 12 28 63 1 3 48 19 6 5 > 49 1 -0.68 10 -0.49 11 -0.41 12 0.16 13 0.22 14 0.22 15 0.27 16 -0.16 17 0.45 18 -0.33 2 -0.57 20 0.41 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.06 32 0.08 33 0.08 34 -0.04 35 0.11 36 -0.15 37 0.28 38 0.18 39 0.18 4 -0.02 40 0.28 41 0.28 49 0.27 5 -0.36 54 0.15 55 0.15 56 0.37 57 0.15 58 0.4 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.51 8 -0.81 9 0.03 > 10.2 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 4 7 12 13 14 rings 5 4 11 31 34 35 rings 5 9 16 18 19 21 rings 6 19 21 24 25 27 28 rings 6 26 29 30 32 33 36 rings 6 8 12 15 16 17 18 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966D5500000002 > 129.3726 > 86.459 > 13540713 5 18272641360292904559 14790565 3 18337667633125872604 14955137 171 18048316643671373830 15160629 57 18339079272785421670 15200665 1 17977663439640841849 15927050 60 18340491178749202974 16067689 134 18412552003087989836 16990350 14 18409164420320542708 17627616 140 18412822486689365569 18393751 57 18048326823477205753 19304152 47 18261682587996949145 21796203 349 18051153418099535067 21987483 16 18336280015994462147 22121540 332 17972633053711510931 283562 15 17908694382640653839 3552219 110 17539149263448684086 42626532 9 17388565730076035313 5252454 2 18201439216318632361 563151 40 18195822974831061934 6009941 240 17174345581976346987 6058803 2 18271789242712764383 6086070 43 17830991565635873231 6703917 75 18047768271069141908 > 783.64 14.22 10.2 2.15 7.47 3.52 0.66 -15.08 3.95 -19.29 1.07 3.37 0.15 -2.44 > 1711.206 > 428.6 > 2 5 10 $$$$