9938604 -OEChem-04162406503D 80 85 0 1 0 0 0 0 0999 V2000 -5.7248 -1.2355 -1.0286 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9651 -1.3299 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -2.0977 -2.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -2.5992 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -2.0547 -1.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 -1.3397 0.0368 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7156 -1.0554 1.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -1.6724 0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7069 1.7661 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -3.8865 -2.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 -0.8769 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.1320 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.0047 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 -1.3165 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 -0.1535 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -1.8138 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 0.2122 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 -0.4487 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 0.6650 2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4515 0.0013 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -1.5421 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -0.7032 0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8793 1.1611 3.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 0.8260 2.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 0.4371 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 0.2296 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2059 1.4639 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 0.7302 -2.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 1.0744 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -2.2881 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 2.3590 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 -3.2904 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 2.7835 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 2.0498 -3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 0.7369 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 3.0763 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7978 2.7703 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 -4.4184 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -2.5817 -1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 3.2140 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9617 3.9987 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 4.4458 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 4.8302 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -2.8203 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -2.6756 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.4806 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.9823 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -2.3054 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -0.5986 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -2.7483 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -1.2198 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 0.8582 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.7597 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 0.9146 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 -0.2771 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.1544 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 1.7975 4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0188 1.1982 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -0.3494 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 0.8810 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -1.9525 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 1.2688 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -0.0523 -3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5858 3.5821 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 2.2779 -4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -0.1419 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 4.1036 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6788 1.7862 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 -5.2024 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -4.0547 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -4.8832 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 -3.2659 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -2.1781 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 -1.7396 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 2.9304 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -4.3476 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 -3.1581 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 4.2987 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 5.1093 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 5.7914 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 4 21 2 0 0 0 0 5 30 2 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 8 61 1 0 0 0 0 9 35 1 0 0 0 0 9 37 1 0 0 0 0 9 68 1 0 0 0 0 10 32 1 0 0 0 0 10 76 1 0 0 0 0 10 77 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 28 34 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 35 2 0 0 0 0 30 32 1 0 0 0 0 31 37 1 0 0 0 0 31 40 2 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 41 2 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 42 1 0 0 0 0 40 75 1 0 0 0 0 41 43 1 0 0 0 0 41 78 1 0 0 0 0 42 43 2 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > 9938604 > 1.6 > 2 38 96 76 35 84 65 63 16 100 120 117 127 72 33 92 126 70 107 111 89 91 60 47 57 119 29 124 18 79 102 109 104 26 73 10 87 75 39 74 80 115 49 86 4 88 98 42 94 121 36 128 68 55 114 78 112 43 19 28 32 53 59 15 69 105 81 61 113 34 101 66 14 95 24 108 20 62 123 99 77 116 40 97 6 85 45 54 50 67 27 93 103 122 64 41 71 48 129 90 46 106 22 25 83 5 11 125 13 23 21 118 56 17 1 8 82 3 110 7 37 9 51 44 12 30 58 31 52 > 56 1 1.45 10 -0.99 11 0.14 14 0.36 15 -0.14 16 0.3 17 0.3 18 0.2 19 -0.15 2 -0.65 20 -0.15 21 0.57 22 0.36 23 -0.15 24 -0.15 25 -0.01 26 0.18 27 -0.15 28 -0.15 29 -0.18 3 -0.65 30 0.57 32 0.33 33 -0.15 34 -0.15 35 -0.3 36 -0.15 37 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 54 0.15 55 0.15 57 0.15 58 0.15 6 -0.69 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.27 7 -0.66 75 0.15 76 0.36 77 0.36 78 0.15 79 0.15 8 -0.73 80 0.15 9 0.03 > 10.4 > 16 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 1 9 donor 3 32 38 39 hydrophobe 5 6 11 14 15 18 rings 5 9 29 31 35 37 rings 6 15 18 19 20 23 24 rings 6 25 27 28 33 34 36 rings 6 31 37 40 41 42 43 rings 6 7 11 12 13 16 17 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0097A6AC00000002 > 112.1095 > 81.394 > 10554248 39 18131068182252914754 10556698 54 17608901245827034101 11093857 51 18129934715394561824 11135926 11 18201164334053216176 11136256 1 18339928121753908520 11411753 29 18262254239379486955 11479125 193 18122612010571677556 12728209 76 18336251397635454779 14340393 34 18337672039482958191 15082195 135 18201996664028109288 15274700 147 16965205765269786636 15351334 14 18334580110028371847 15530120 55 18129922568905289445 15968369 153 17894353272460112997 18470217 77 17097502144376749129 19304144 158 18266446797127056464 21033648 144 18261679267712546427 21033648 29 17530689792424032067 21599406 157 18272926129192877415 22122407 14 17967521389657189785 23516275 100 17896027905394059397 3552219 110 18124884701912847243 3610482 184 17274838930309683473 394071 54 18261401086859655088 4066623 53 18118962482992549172 4435113 14 18113613486786923421 44880568 143 18337663119484997469 504579 68 17418093208780197657 5223283 242 18123753045584003438 5951187 136 18261383421965017634 6086070 43 18189893115465216258 > 840.39 20.25 5.47 3.15 3.05 2.81 -0.03 7.96 7.78 -12.07 3.55 4.66 -0.43 3.72 > 1823.686 > 461.5 > 2 5 10 $$$$