60184410 -OEChem-04272400233D 63 67 0 1 0 0 0 0 0999 V2000 5.5335 1.7410 2.1687 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 0.5869 -2.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -3.7515 1.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 4.2464 0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -2.6924 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -1.1055 -0.9574 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0806 2.1466 -0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -1.4760 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -2.1860 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -2.1956 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -1.9045 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.0765 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 0.8361 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 0.3455 -1.2343 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9070 0.9324 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 2.2351 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -1.3609 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 -3.4017 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 0.6180 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 0.7624 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 3.2923 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 3.3667 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -3.7286 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -0.9514 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 1.8865 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 3.1683 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 -4.5397 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 0.2281 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -1.7514 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 0.6078 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -1.3716 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 -0.1922 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 5.5326 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -1.5448 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -2.9896 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -3.0033 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 -1.5580 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -2.9696 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -1.8288 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 0.9071 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -2.4354 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -0.8761 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 1.6117 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.1048 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -0.2254 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 3.7868 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 2.9923 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 3.9671 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 4.3402 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 -2.7963 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -4.2957 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 1.7483 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 0.7717 -3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -3.9888 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 -4.7824 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 -5.4819 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 0.8602 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -2.6723 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7991 -1.9942 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 0.1037 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 6.2715 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 5.7516 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 5.6510 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 19 1 0 0 0 0 2 53 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 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 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60184410 > 1 > 1 24 7 5 12 13 17 19 9 2 22 16 14 18 10 20 4 21 6 8 15 11 23 3 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 -0.15 17 0.41 18 0.57 19 0.28 2 -0.68 20 -0.15 21 0.26 22 -0.15 23 0.06 24 -0.14 25 -0.15 26 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.15 49 0.15 5 -0.51 52 0.15 53 0.4 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.05 8 0.16 9 0.22 > 7.2 > 12 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 20 22 25 26 rings 6 24 28 29 30 31 32 rings 6 6 8 11 12 13 14 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396575A00000001 > 91.9212 > 61.075 > 10006869 2 18053666064335626517 10074138 170 18336533933110171011 10319926 262 18341035326042690866 10411042 1 18266740375765355267 1100329 8 18408042927413609995 11115154 58 17840549847955210967 11399510 152 18270097124993857378 11445158 3 15983122937149020914 11456790 92 18116161155278850883 11578080 2 17203063931565152991 12293681 160 16892620362732189981 12422481 6 18199763573187300931 12633257 1 18123168136143065426 12788726 201 18190760806117386223 13140716 1 18339082717528515117 133893 2 16588599733117282846 13540713 4 18059584533939528774 13540713 5 17968958468924354886 13692114 37 18270123410114001855 14178342 30 18410577288076591878 14400156 260 18121244188468402481 14705955 166 18341603858725129570 15324884 4 17631191726381084452 15338160 23 18412257368178113792 15927050 60 18122344575632229459 18681886 176 17611224518043526004 19301679 30 18410296934013466690 19319366 153 17180260318113420030 20600515 1 18340773654558892596 20642791 13 18408038515955384410 21033648 29 17975114471557716596 2132832 1 18042124421769332447 21344244 78 18121212349100812450 21421861 104 18048046455894720603 22122407 14 16415473840063090584 22223350 30 18127149497237240606 23845131 108 18050845525084428233 244849 19 17417547804121635158 25147074 1 17895770585496848286 376196 1 17769931282155594045 3886686 26 18266177227995297826 394222 165 17390270032980840300 4058900 60 17838622149809091256 469060 322 17095786773246424998 5104073 3 18338497691881361498 563151 97 17905311950320125981 6004065 56 17905599257303644739 79837 15 18338522915823136361 9658208 31 18125455115274320830 9896288 288 18411131429437607442 > 639.3 11.8 6.35 1.74 13.29 1.99 -0.87 -2.84 6.38 -15.02 1.93 1.95 0.16 -0.05 > 1394.69 > 353.2 > 2 5 10 $$$$