71161389 -OEChem-04192417173D 55 57 0 1 0 0 0 0 0999 V2000 0.0128 -1.7731 2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 1.9817 -1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 2.3794 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 4.2004 0.7275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7656 2.8985 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.8387 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 4.4743 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 1.5798 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 4.2082 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -0.8745 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 0.3216 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -0.8668 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -2.0734 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 3.4217 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -3.0669 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -1.3129 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -3.0651 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -0.4060 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -0.3697 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -2.2569 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -1.2557 1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -4.1899 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -0.7874 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 -3.3698 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 0.1034 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -4.3358 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 1.5961 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 5.0358 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 2.0370 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 2.8111 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 2.8772 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 3.7201 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 5.4396 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 4.5964 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 1.6313 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 1.6601 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 5.1228 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 4.1673 2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 3.3500 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.4086 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.4431 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 3.3225 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 3.7064 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -3.5373 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -3.6912 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -0.1000 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -1.5387 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -1.5840 3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -4.9710 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -0.7560 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 -3.4827 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 -0.1436 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 -0.4145 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 -5.2081 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 2.9477 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 27 1 0 0 0 0 2 55 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 71161389 > 1 > 2 87 70 40 36 15 82 84 33 76 48 19 59 24 72 83 29 5 51 71 21 60 64 49 35 34 67 69 54 61 47 3 65 17 56 45 68 39 42 23 18 9 66 26 55 38 50 14 77 73 6 86 80 12 28 22 16 8 75 25 74 30 46 85 81 13 20 1 44 79 58 53 27 4 10 63 41 31 78 62 7 57 37 52 11 43 32 > 30 1 -0.36 10 -0.06 11 -0.29 12 0.03 13 0.03 15 -0.14 16 0.08 17 0.42 18 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.2 26 -0.15 27 0.66 3 -0.57 40 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 54 0.15 55 0.5 8 0.14 > 7.4 > 11 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 27 anion 3 4 5 7 hydrophobe 3 6 8 11 hydrophobe 6 12 16 18 19 21 23 rings 6 13 15 20 22 24 26 rings 7 1 10 12 13 15 16 17 rings > 27 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 043DD62D00000002 > 84.5731 > 56.197 > 11115154 58 18053095409818077087 11578080 2 17346311648564889040 12293681 160 17825657018121743266 12788726 201 18338227262753270927 13540713 5 18186794782630603450 13590594 115 18121507010291617083 13911987 19 17539986382902527398 14790565 3 18337104545617921405 16114785 44 18263663864683258114 16991981 162 18341617039837634117 1813 80 17554917698698665550 21120745 212 18196384825173220028 23558518 356 18334572439306295978 23559900 14 16815154279772048687 24941158 1 16973126131755851361 283562 15 18190459566207224260 3610482 184 17824572763040203548 469060 322 15430326900495575026 6004065 56 17044571809034097388 6442390 28 18055345834745692277 6786 2 17912105861956931899 > 538.04 8.32 7.41 1.81 0.23 5.21 -0.7 -14.38 0.79 -6.86 0.97 0.07 0.4 -3.52 > 1139.19 > 298.8 > 2 5 10 $$$$