73604003 -OEChem-04252412133D 57 60 0 1 0 0 0 0 0999 V2000 2.1517 -2.5401 1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -1.6520 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 0.5039 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 0.5128 2.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 1.1589 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 0.2382 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9371 -0.2826 0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0033 -0.8684 0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9072 0.8206 -0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4597 -1.3664 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -1.4680 0.9779 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0152 -1.9989 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 1.3819 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -0.5656 -0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3978 -0.1384 -0.4965 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7787 0.7427 -0.9092 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8469 0.9034 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -0.2802 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 0.3914 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 1.9107 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 0.9360 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 1.8700 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 -2.2091 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.2828 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 1.4293 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 1.1136 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 1.7392 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -0.3731 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 1.3346 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -1.1295 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -2.7904 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -2.5028 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 2.1086 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 1.9344 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 -0.7752 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -0.5080 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 0.6454 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 1.7807 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 0.5077 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -1.2338 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 0.4325 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.4184 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 2.7689 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 2.6832 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -1.7094 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -3.1943 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -2.3835 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 -2.7341 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 -3.1073 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -1.7584 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -3.2233 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -1.6966 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 1.7875 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 1.4879 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 0.9686 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 2.2267 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 2.4935 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 26 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 20 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 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 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 73604003 > 0.8 > 1 2 > 24 1 -0.68 11 0.28 14 0.28 15 0.28 16 0.28 19 0.49 2 -0.68 20 -0.29 21 -0.12 22 -0.29 25 -0.3 26 0.66 27 0.06 3 -0.43 4 -0.57 43 0.15 44 0.15 5 -0.57 51 0.4 52 0.4 53 0.15 54 0.15 7 0.06 9 0.14 > 3.4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 3 10 23 24 hydrophobe 6 6 7 8 9 11 12 rings 6 6 8 10 13 15 17 rings 8 7 9 14 16 19 20 21 22 rings > 27 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 04631BA300000001 > 103.9387 > 50.789 > 10863032 1 18059855090802995326 10906281 52 18116445911245941492 11132069 177 18186793695075534422 11552529 35 18270122460589132383 11578080 2 17560231556601118840 12173636 292 17989483044017065807 12236239 1 18272931601413410277 12403814 3 17385432224957494669 12422481 6 17895744115465488888 12553582 1 17894344475522701509 12633257 1 18113896091370946637 13140716 1 18115306820523932805 13224815 77 17676764365780677390 13544653 18 15357699721222585641 13583140 156 16773515585132475567 13782708 43 11819532828847581200 14223421 5 17894906356108530230 14289901 80 18057883734873104710 14739800 52 17845918685169556720 14790565 3 17970363704550938316 14955137 171 17749688315110311268 15209294 21 18413102887717978441 15238133 3 17489027024593245483 1601671 61 18187368735551843340 16945 1 18040423399977013174 17980427 23 18191013707262207148 1813 80 16370731430568582727 20261772 1 18113621179178078365 20691752 17 17748821921396410918 20739085 24 18116159865474111064 20775438 99 8571001436332580449 21033648 29 16916778630232362400 21421861 104 17677041348601229568 22182313 1 17750784455088448782 23503953 91 18335420200914476509 23557571 272 17702378636122316959 23559900 14 18410580578554206438 2748010 2 17754714058143468230 350125 39 18189333459857056274 5104073 3 18409444808496130090 633830 44 18335426823822352926 > 526.3 9.81 2.38 1.94 4.17 0.92 0.25 -4.71 3.77 0.74 0.23 0.2 -0.41 -1.07 > 1134.623 > 283.5 > 2 5 10 $$$$