60123290 -OEChem-04232421173D 82 87 0 0 0 0 0 0 0999 V2000 -2.6253 -1.3970 -0.8265 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8212 2.7653 0.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -2.0652 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -2.2633 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 3.3987 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 -0.7205 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.6428 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 2.2374 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -0.8988 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -2.3002 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 4.5936 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -1.9450 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -0.1757 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -1.7787 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 4.1509 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -2.6848 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -1.3890 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 0.9601 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.0346 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -3.6718 1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -1.3581 2.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 3.2278 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 3.5593 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 0.5644 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -0.7650 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 -2.7479 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 5.9329 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -2.3542 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.8146 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 2.0763 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -2.6416 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 -1.6846 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 5.0600 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -3.8526 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 -2.6618 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 6.8451 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 -3.5295 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2566 -2.1344 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 6.4122 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0864 -4.2724 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -2.1638 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 0.8045 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 0.3214 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -4.1763 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -4.2980 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -3.6471 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.3380 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -1.7353 3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -1.2877 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 4.1131 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 3.0716 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 2.3728 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 3.6728 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 4.4449 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 2.6938 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5530 0.4690 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 0.7600 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 1.4285 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -1.6699 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -0.7616 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 0.0987 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6626 -3.1557 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 6.2702 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -1.7835 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -0.5400 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 -1.5603 -2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 0.0766 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 1.9448 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8028 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 1.4998 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -3.3764 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -3.2639 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -1.9188 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -1.2811 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 4.7827 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -4.4601 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4971 -3.0060 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 7.9008 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 -3.8746 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 -2.0764 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 7.1387 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 -5.1872 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 30 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 3 0 0 0 10 14 1 0 0 0 0 10 26 2 0 0 0 0 11 15 1 0 0 0 0 11 27 2 0 0 0 0 12 16 1 0 0 0 0 12 28 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 32 2 0 0 0 0 15 33 2 0 0 0 0 16 34 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 35 1 0 0 0 0 26 62 1 0 0 0 0 27 36 1 0 0 0 0 27 63 1 0 0 0 0 28 37 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 38 1 0 0 0 0 32 74 1 0 0 0 0 33 39 1 0 0 0 0 33 75 1 0 0 0 0 34 40 1 0 0 0 0 34 76 1 0 0 0 0 35 38 2 0 0 0 0 35 77 1 0 0 0 0 36 39 2 0 0 0 0 36 78 1 0 0 0 0 37 40 2 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 M CHG 1 1 1 M END > 60123290 > 0.8 > 1 2 > 48 1 -0.04 10 -0.14 11 -0.14 12 -0.14 14 0.3 15 0.1 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.57 26 -0.15 27 -0.15 28 -0.15 29 0.35 3 -0.57 30 0.37 31 0.37 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 0.2 40 -0.15 41 0.15 42 0.15 43 0.15 5 0.28 6 0.28 62 0.15 63 0.15 64 0.15 7 0.32 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.04 80 0.15 81 0.15 82 0.15 9 -0.04 > 4 > 11 1 2 cation 1 3 cation 3 4 20 21 hydrophobe 3 5 22 23 hydrophobe 3 6 24 25 hydrophobe 5 1 4 7 10 14 rings 5 2 5 8 11 15 rings 5 3 6 9 12 16 rings 6 10 14 26 32 35 38 rings 6 11 15 27 33 36 39 rings 6 12 16 28 34 37 40 rings > 40 > 0 > 0 > 1 > 1 > 0 > 1 > 1 > 0395689A00000001 > 279.3386 > 56.084 > 10258939 38 18341040832132898154 10411042 1 18410856555514108114 10675989 125 17834115621141112025 11062273 19 18050285074363986701 11297010 23 17832972116510665013 11411753 3 17842272563960423262 11763715 3 18266199278272727118 11991303 11 17758969120755701582 12788726 201 18046060463217653539 12857493 111 18409448081783065138 13540713 4 17914601775776697738 13617811 41 18339927125626872878 13690498 29 18056775238891814062 13757389 114 17833285120842321324 140371 6 18337955726087991672 14068700 686 18342449298064309274 14790565 3 17112975725785291104 15198563 99 18339644408449838599 15200665 1 17977673004380133680 15347591 1 18050291363621629534 15361156 5 18193857963291249422 15400415 2 17186158107777221693 15420108 30 17185860139782969616 15439362 3 18050001400976132017 15444296 8 18199191693712054590 15775530 1 18128240209009537320 15927050 60 17617099101033292986 16993438 75 17980482265416971222 18365409 1 17904768777767787581 19304671 126 17539921378910516311 19311894 1 18121777227399155657 19319366 153 16611097544438884316 20101258 96 18338805515453485435 21033648 144 17913199872469865552 21133410 58 18339066212049656535 21133665 82 16827002063423511110 21703447 108 18340194212316189698 21927370 108 18338528468789024035 22311459 1 18195527215294362576 23559900 14 18265049326897602059 24771750 20 17539980893100931637 3103668 31 18191303767910210277 3380486 145 18194705703387280800 3388396 114 18048913868439641204 376196 1 17467906819283739833 38695281 34 17401204972165607113 4015057 19 18336546131271640963 4046055 4 18337111159598297804 4144715 1 18043813302855131115 4461854 278 17764890000332609633 513202 73 18270123396338563175 613672 6 18336819883453983674 6677587 24 16393447504028064863 6700243 42 17698758868208956526 9658208 31 17764577725938651328 > 808.24 11.86 10.03 1.6 1.29 21.73 -0.27 -21.52 1.81 -3.13 1.86 0.96 -1.26 2.19 > 1798.796 > 435.2 > 2 5 10 $$$$