60075949 -OEChem-03282411113D 31 31 0 0 0 0 0 0 0999 V2000 -0.8442 -1.3376 1.1949 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -2.2388 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -2.6076 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -3.7441 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 0.5499 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 0.0432 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 0.3651 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 0.2710 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 0.9252 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -0.1947 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 0.2475 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.1600 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 0.8045 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 2.7171 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 2.0394 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 0.0441 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.6171 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -1.0258 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 0.5617 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6939 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 0.8509 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.2683 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 1.3361 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 0.3510 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -0.0242 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -1.2640 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 2.7037 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 0.2961 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 3.6789 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 2.4736 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.2182 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 60075949 > 0.8 > 1 54 115 51 119 136 94 60 48 146 68 145 38 118 126 124 93 10 112 29 67 141 99 113 77 120 35 140 22 53 20 26 82 40 137 32 69 34 49 42 80 37 5 3 110 91 132 103 121 66 58 92 97 139 131 138 143 107 15 76 130 71 57 44 78 17 2 74 33 122 24 123 9 134 96 19 14 86 83 4 89 56 87 148 65 31 70 147 6 43 39 28 72 129 100 7 85 116 50 18 62 41 144 108 61 133 30 109 84 21 106 95 135 111 11 142 23 81 55 36 125 47 46 45 128 88 52 104 105 114 25 75 8 90 98 64 102 101 79 13 127 59 27 63 73 117 16 12 > 15 1 -0.09 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.01 27 0.15 28 0.15 29 0.15 30 0.15 31 0.4 4 -0.4 7 0.14 9 -0.14 > 7 > 3 1 10 hydrophobe 4 5 6 7 8 hydrophobe 6 9 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0394AFAD00000001 > 14.4852 > 15.223 > 11265709 11 18122627429197879479 12346177 29 18335413578364634172 12500047 106 18339356375612084112 13004483 165 18053373576862646486 13931106 250 18341322400654234071 14965852 173 18260831522988920024 15042514 8 18260841414081961523 15669948 3 18188225272363778588 16945 1 17460057114137821857 20524608 308 18410856546865670600 20645477 56 18336550413258719064 20871998 184 18336279989084719777 21501502 16 18190470535327254204 23388829 49 17546458129154054869 23402539 116 18411976975506554117 23419403 2 17200774869142455897 23598291 2 17676781945788559116 23728640 28 18335144193320286290 257057 1 17907859857446160319 2748010 2 17610080978990762805 4663303 62 17617666453770505133 532947 4 17692248539301525350 5706482 22 18262238811630216705 5924683 9 18339068385275577978 6338986 31 17906454677196001743 69090 78 18335983069094512833 7364860 26 17474107601372203909 81228 2 18262232356077924201 > 294.93 7.46 3.28 1.07 15.7 3.26 -0.04 -2.02 -1.41 -4.12 1.12 -0.3 0.27 -0.02 > 566.823 > 181.3 > 2 5 10 $$$$