44422462 -OEChem-04242418453D 99106 0 1 0 0 0 0 0999 V2000 -3.0077 -2.8307 -0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -1.6031 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -2.1469 2.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 3.2586 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 0.8616 -1.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3252 0.1779 1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -0.6378 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 0.2995 -1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 1.3438 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 0.9023 -1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 -1.6696 -0.8701 N 0 0 1 0 0 0 0 0 0 0 0 0 5.9886 0.6817 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 0.7594 -0.1652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5237 -0.0007 1.0954 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7107 -0.7267 -1.0078 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1524 1.4160 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9479 -1.4164 -0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1277 0.6172 -1.3545 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2873 -0.8355 -0.8666 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6516 -1.0544 1.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1047 -0.4109 0.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6778 1.9548 0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0350 1.9361 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 1.5509 0.3036 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4071 1.4525 -1.2187 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5062 -1.0352 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -1.8497 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 0.4560 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 0.1968 0.9153 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1798 1.9029 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.0919 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -2.8417 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 -1.8217 3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -3.2835 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 4.2538 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6112 1.7824 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7015 -0.7205 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.4617 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -1.3047 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 -0.7385 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -2.6905 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 -1.5581 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 -3.5101 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 -2.9440 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 1.5688 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 1.3379 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 2.9696 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9419 2.7866 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 3.5334 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 0.5979 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -0.5281 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 2.2847 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 0.6335 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -0.5608 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 1.9652 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 1.5801 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 3.0302 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1883 2.3312 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 2.4444 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3446 -1.8918 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 -1.3490 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -2.3296 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -2.5218 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 0.4245 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 0.2253 2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 0.1341 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 2.3793 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 2.5357 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 1.1272 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -0.0468 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -3.1712 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -1.5809 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -3.6907 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -2.6147 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 -2.7007 3.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 -1.5763 3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -0.9956 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 -2.4476 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -3.7765 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -4.0170 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 5.2128 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 4.0718 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 4.3465 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4462 1.2597 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3228 2.6236 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9414 2.1440 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7909 -0.6920 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2729 -0.4165 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4102 -1.7477 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -3.1480 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 -1.1313 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -4.5892 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 -3.5822 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 3.6070 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 2.9569 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 3.4320 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 2.9205 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 4.5493 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 3.5712 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 71 1 0 0 0 0 2 19 1 0 0 0 0 2 72 1 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 31 1 0 0 0 0 7 38 1 0 0 0 0 8 38 2 0 0 0 0 9 45 2 0 0 0 0 10 46 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 32 1 0 0 0 0 12 40 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 26 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 90 1 0 0 0 0 42 44 1 0 0 0 0 42 91 1 0 0 0 0 43 44 2 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 M END > 44422462 > 1.2 > 16 25 22 19 24 20 18 23 26 > 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 > 12.6 > 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings > 49 > 11 > 3 > 0 > 0 > 0 > 1 > 4 > 02A5D53E00000010 > 407.4952 > 92.553 > 11007060 377 17894911824382574579 11135926 11 17988640745116980959 12107698 1 18337668608326132978 13560911 43 18338232645091085194 13782708 43 16773219829669165071 13811026 1 18260545610667070088 13911987 19 17917714616835879246 14068700 675 16271912819011876169 14295345 954 18335984182065795796 14394314 77 18342179994012292909 14856354 85 13045956702639217515 15001296 14 18411413991341639462 15064986 266 18263658285573643568 15082195 135 18114475526332360988 15183329 4 17918272051861589668 15276724 80 18411980226217094252 15361156 5 18260834812991501518 16112460 7 18131361794881278320 16628084 112 18339079289981336136 20511986 3 18201708605362568262 21033648 29 18265608961452405208 21814621 53 17894915104898890163 23559900 14 18412539904164344160 24771750 20 17681567157373794836 3383291 50 17240491338104259803 4073 2 18040439932129230842 4098825 35 18409449206352541826 4144715 1 18114471148784311410 6086070 43 17274822518928538768 > 939.74 20.61 4.14 1.95 7.5 0.93 0.63 3.77 -1.5 5.04 -0.58 -2.68 -0.8 1.01 > 2063.177 > 501.5 > 2 5 10 $$$$