60193982 -OEChem-05072410533D 59 63 0 1 0 0 0 0 0999 V2000 -3.5093 2.9336 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 -2.3648 -1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 3.2707 1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -4.7933 0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 2.2248 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 0.8885 -0.5748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -2.4747 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 1.0774 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 1.6907 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 1.8599 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 1.5267 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -0.4684 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 -0.5979 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3272 -1.1556 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 1.0306 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 1.7061 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -1.3752 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 0.5565 2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 1.7407 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -2.6374 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 -1.0492 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 2.8702 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -1.2826 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 3.0575 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -3.8026 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -2.4407 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -3.6812 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 3.7808 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 3.9434 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 -6.0346 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 0.9933 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 2.4825 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 2.7294 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 1.2687 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 2.6176 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 1.2072 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -0.9545 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 0.4378 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 0.7384 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 -0.3707 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 1.6083 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 2.7113 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -3.2203 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -1.0368 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 -0.4074 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 -0.3286 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 3.6322 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 2.0728 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -4.7365 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 -2.3610 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 -2.6300 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 4.7733 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 3.2335 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 2.9687 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 4.4695 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 4.5208 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -6.8102 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -6.2943 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -6.0451 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 60193982 > 1 > 1 16 10 19 14 21 3 12 8 18 22 20 2 13 17 6 15 23 9 7 11 5 4 > 37 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.28 22 0.57 23 -0.15 24 0.06 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.28 38 0.1 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.27 46 0.15 49 0.15 5 -0.51 50 0.15 51 0.4 6 -0.66 7 0.03 8 0.16 9 0.22 > 8.8 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 17 20 rings 6 17 20 23 25 26 27 rings 6 6 8 11 12 13 14 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CBE00000001 > 73.1929 > 61.081 > 10006869 2 18202288035506424223 10190108 129 18049742986021907371 107951 10 18197228146855725060 1100329 8 18341896242649596154 11763715 3 16698315578821192199 12160290 23 17176315240492017078 12293681 160 17550924315627252503 13140716 1 18410298037797669954 133893 2 18263339470008719647 13540713 4 17968380023273060005 13540713 5 18201711848094343583 138480 1 18193830436845238518 14114211 68 17899171302284751782 14363568 33 18264497187128242854 14400156 96 18262536818759742313 14790565 3 18337956787583671396 14955137 171 18053116029422905527 15042514 8 17182497837646616094 15230672 131 18263368140018525900 15927050 60 18341058509431797782 19319366 153 18341062899025933305 21033648 29 17196548037381726441 21120745 212 17258802325548393182 21796203 349 17907328483945042059 25147074 1 18131061641761593293 283562 15 17982160429835815829 3380486 145 17977925913650775239 352729 6 17543907262008329071 458136 41 18409732876131854680 6703917 75 18049470280646358296 79837 15 17977947109562183914 9981440 41 18191855945293829827 > 578.97 9.6 7.41 1.48 1.4 8.74 0.08 -10.6 2.02 -12.54 1.83 1.86 -0.33 -2.68 > 1250.38 > 319.8 > 2 5 10 $$$$