3081854 -OEChem-04262413213D 68 70 0 1 0 0 0 0 0999 V2000 -1.0147 -0.8930 -2.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6703 1.6303 2.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 0.4126 2.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -0.0317 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3528 0.4541 0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1424 -0.0247 -2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3955 0.7642 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 0.2938 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 1.0508 1.1500 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3076 0.6302 -0.1393 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0193 -0.2560 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -0.8699 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 -0.6313 -3.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 1.3644 -2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5106 0.8375 2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -0.2683 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -1.5297 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -1.5558 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -2.2506 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.9179 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -1.3070 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -3.4325 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -2.9179 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.1105 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.7611 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 1.9687 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 2.8050 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 4.0240 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -1.0832 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 1.5249 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 1.8247 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 0.4062 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 0.6962 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.7712 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 2.1252 1.0709 H 2 0 0 0 0 0 0 0 0 0 0 0 -6.2022 1.2426 -0.3032 H 2 0 0 0 0 0 0 0 0 0 0 0 -5.6474 -0.4103 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 0.0031 -4.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -1.6202 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -0.7836 -4.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 2.0501 -3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 1.2867 -3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 1.8222 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 1.1470 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 -0.2119 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -2.0031 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -0.9113 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -0.9314 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.8962 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2356 1.4820 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -3.0795 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -4.1392 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -3.9862 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -2.2005 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.7152 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -3.3754 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 0.2822 3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 0.5145 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -0.4593 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 0.1449 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 1.1111 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 1.6253 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 2.5886 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 3.1352 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 2.1940 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 4.6733 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 3.7283 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9433 4.6067 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 16 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 31 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 10 1 0 0 0 0 9 15 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 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M ISO 2 35 3 36 3 M END > 3081854 > 1 > 2 10 17 11 3 21 9 6 12 5 16 19 20 8 4 13 18 1 14 7 15 > 17 1 -0.36 11 -0.14 12 0.08 15 0.28 16 0.08 17 -0.15 18 -0.14 19 0.14 2 -0.68 20 -0.15 3 -0.53 46 0.15 47 0.15 5 0.14 50 0.4 57 0.45 6 0.28 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 donor 3 19 21 24 hydrophobe 3 19 22 23 hydrophobe 3 25 26 27 hydrophobe 3 6 13 14 hydrophobe 6 1 4 5 6 11 12 rings 6 11 12 16 17 18 20 rings 6 4 5 7 8 9 10 rings > 28 > 4 > 0 > 0 > 0 > 2 > 1 > 3 > 002F067E00000002 > 83.3631 > 61.343 > 10319926 262 15502640569769658568 10369192 42 18115594880239461012 10554248 39 17415551022423345005 10794284 68 17771636925507407655 10906281 52 16915961577972755531 11112241 14 17967802860280618452 11273773 42 18201440337109969636 11578080 2 18334867138150019954 12035758 1 17095249149934731896 12236239 1 17774714269247755362 12342043 65 17315928649848985027 12616971 3 18129368320550691322 12633257 1 14490461020542544854 13383665 225 16485871120863935865 13782708 43 16951970544585317402 14114211 68 16271660979309760759 14251764 75 18265055902793056320 14790565 3 16343422779002657267 14840074 17 17988647376261785641 15021287 119 18054221030209004258 15052358 14 14405191650838925472 15131766 46 18340193180738035324 15188451 53 13334732457658745200 15475509 8 14836414630911125595 15575132 122 17917717846826022073 15685185 35 18125163981681910072 18393751 57 17604151536051505120 20691028 202 18121223340830068680 20771845 171 17416974920024739999 21033648 29 17313094229125647124 21304303 64 18337110163361635504 21307412 95 13183029539845356156 21315764 119 16200164183631567172 21401589 2 17749942393049699128 23522609 53 17774736268302270305 23557571 272 16443638869611556299 23559900 14 15793692189189191002 23569914 2 17245222463202857412 23929065 36 15430301521971348749 244849 19 17386838409940375990 2838139 119 18188473745413089124 335352 9 15696864831285845239 38570 142 17989214771595593696 392239 28 16298390136708370773 397830 11 18188223068961205787 4058900 60 16413810193698685723 4258327 124 18272360976359063605 42767 28 15553906476442132140 474113 269 11819263503541709465 50009960 94 15359972515005317681 5104073 3 16879063036442713753 56638632 10 18191586561094046012 6034566 193 18337951320137257054 6608658 132 17632304466751504712 7399639 24 17603867767140797810 > 558.62 15.21 3.2 2.83 12.12 0.31 -1.29 15.79 7.06 9.13 0.1 -5.35 0.47 0.28 > 1154.842 > 320 > 2 5 10 $$$$