38909 -OEChem-10181906553D 57 57 0 1 0 0 0 0 0999 V2000 -1.8996 -2.0063 -1.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -4.3551 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -2.0531 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -0.5106 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 1.6482 1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -1.0967 0.0830 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7961 -1.9518 -0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6233 -1.9768 -0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2014 -3.3758 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -3.3516 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 0.2732 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 -1.6572 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 1.1710 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.3574 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -1.0621 0.5473 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0808 0.3077 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 1.7187 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 1.4676 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 2.5986 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 2.8275 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 2.0487 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 3.9965 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 0.6883 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 5.3194 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2764 0.6893 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -0.9568 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -1.8910 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -1.6433 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -3.5214 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -4.1700 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 0.8140 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 0.1541 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -1.6917 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 1.3842 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -2.5882 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -1.3282 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -1.1183 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 0.4631 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 0.3063 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 1.5230 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 1.5017 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 1.3027 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 2.7962 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 3.5726 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 2.8022 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 2.9948 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 1.9613 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 2.7779 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -2.9186 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 3.8416 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 4.0408 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -0.0632 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3132 0.3726 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 5.5171 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 5.3168 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 6.1422 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -0.5065 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 3 0 0 0 12 33 1 0 0 0 0 13 17 2 3 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 38909 > 1.2 > 1 3 59 20 31 119 101 124 33 65 15 81 112 38 67 21 107 84 12 28 109 87 77 51 133 114 130 85 128 13 132 73 135 115 116 47 98 2 32 78 125 121 19 100 136 22 44 69 16 122 92 57 96 64 104 88 52 106 18 49 105 94 68 74 90 113 131 40 55 50 10 75 6 53 83 134 95 127 61 26 58 80 129 120 45 35 37 9 43 76 27 66 25 24 110 123 103 36 99 71 118 91 34 79 23 102 41 48 39 42 70 97 62 108 93 14 111 86 29 82 72 8 60 56 89 46 30 126 11 54 137 7 117 63 17 5 4 > 25 1 -0.68 10 0.45 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 17 -0.29 19 0.14 2 -0.57 23 0.06 25 0.66 3 -0.68 33 0.15 34 0.15 35 0.4 36 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 57 0.5 7 0.2 8 0.28 9 0.06 > 12.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 18 20 22 hydrophobe 4 17 19 21 23 hydrophobe 5 6 7 8 9 10 rings > 25 > 4 > 0 > 0 > 2 > 0 > 1 > 5 > 000097FD00000001 > 20.6459 > 60.956 > 12422481 6 17821450162074169453 14251764 75 18195251233375920232 146900 427 18340209566406820193 14790565 3 18411417332255918423 16760501 71 18410011052821393984 17349148 13 12396881943189775087 1768 85 18410576214266696129 20771845 35 14058093388019254488 23227448 37 18411694400522421646 23559900 14 17541935391574601387 392239 28 18340489959120454337 53794403 172 18409731798606818652 > 485.14 13.45 6.08 1.09 2.18 2.48 -0.18 12.4 -3.17 -6.77 0.4 1.74 0.24 0.13 > 951.23 > 291 > 2 5 10 $$$$