60053067 -OEChem-05112406333D 59 58 0 1 0 0 0 0 0999 V2000 -2.8053 3.1713 -1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -0.3684 -3.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -2.0665 -3.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 0.8497 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 1.3159 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 0.1092 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 2.0659 -1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5768 -0.3221 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 -1.1000 2.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 2.6048 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 2.4496 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 3.0025 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 2.8454 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 2.0848 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -2.9091 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 -0.6586 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -1.6559 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 1.5108 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 0.2878 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -1.7005 -1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -3.1659 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -2.6073 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 -2.3798 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 -1.9351 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -1.4284 -3.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 0.1924 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 1.7124 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 1.9782 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 0.4492 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 0.7489 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -0.7796 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 1.3983 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8382 -0.9418 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 0.5655 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6658 -0.4981 3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 -2.0154 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 -1.3811 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 3.1574 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 3.5659 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 1.8992 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 3.5817 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 3.3329 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 2.7899 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 1.3023 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -3.8038 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.7788 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -1.0612 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -0.9495 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 -0.9228 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 -0.1927 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 2.1378 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -0.8002 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -1.8757 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 -0.0356 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -3.8353 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -2.8561 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -3.2983 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.5246 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -0.1859 -4.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 39 1 0 0 0 0 2 25 1 0 0 0 0 2 59 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 60053067 > 1.6 > 2 136 93 77 112 120 44 4 67 52 126 111 94 135 92 21 95 70 72 138 23 60 61 78 131 96 63 103 90 8 55 9 110 127 29 17 113 49 57 105 73 18 19 118 32 5 119 27 58 65 82 124 39 121 62 47 129 107 34 35 133 98 20 51 97 71 114 132 83 33 130 88 85 13 56 89 3 69 104 100 40 31 26 68 59 25 43 128 30 7 137 102 125 64 50 76 41 79 37 81 6 134 91 116 86 87 66 108 117 109 28 99 53 84 115 80 45 36 24 123 16 75 122 101 46 54 22 11 10 106 74 15 1 48 38 14 42 12 > 32 1 -0.68 10 -0.29 11 -0.15 12 -0.15 13 -0.29 14 0.28 15 0.14 16 0.28 17 0.28 18 -0.29 19 -0.29 2 -0.65 20 0.06 21 -0.29 22 -0.29 23 -0.29 24 -0.29 25 0.66 3 -0.57 38 0.15 39 0.4 40 0.15 41 0.15 42 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 7 0.42 > 15 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 25 anion 4 4 5 6 8 hydrophobe > 25 > 1 > 0 > 5 > 0 > 0 > 1 > 1 > 0394564B00000002 > 21.3152 > 35.58 > 10816530 23 16986312948470240680 11112662 9 18060144279514329183 12156800 1 16377526584295313004 12422481 6 18343027722230763355 12539773 59 17915439782949003020 12788726 201 16897668268096858057 15119646 57 17200780375185372632 20765182 20 18128255579974848025 21585482 310 17096666460153457635 27425 322 15410027652525582099 373842 8 17755029923530499923 6287921 2 17488189201223194607 6438718 38 17984416614489506136 > 496.88 8.92 4.66 3.61 9.5 0.72 4.05 1.1 -11.01 -1.53 0.89 0.82 -2.21 1.34 > 945.51 > 302.4 > 2 5 10 $$$$