21150757 -OEChem-04202401353D 74 77 0 1 0 0 0 0 0999 V2000 3.2023 -2.7765 0.2791 I 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 1.8590 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -0.9937 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2207 -0.4546 0.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3076 -0.5466 0.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8302 0.2404 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3884 -0.8076 0.0829 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4638 -0.1153 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.1436 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9578 -1.1530 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.1163 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 -1.2698 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 0.0130 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -1.5092 -0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6000 -2.4805 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 0.3485 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 1.2585 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.2996 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.2377 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 0.6229 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 1.4703 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -1.2479 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 1.7454 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3070 -1.0617 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 0.2237 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7163 0.4212 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1720 1.8935 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 2.7002 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 2.5307 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 0.6173 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -1.6063 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 1.2982 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 0.2730 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 0.9186 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.4454 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -2.1466 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -0.5774 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -1.0913 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 0.6090 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -2.3059 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -0.6401 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.7029 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 0.9409 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -2.5965 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.8353 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -2.6581 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -3.1423 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.0353 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 2.2132 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 0.4738 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -1.4114 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -1.3030 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.2923 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 0.8842 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 2.3133 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9086 0.6043 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -1.7854 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.6973 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 2.7029 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 0.0180 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.3064 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -1.5985 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 0.6513 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 0.7700 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6773 2.0382 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4230 -0.1604 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 0.0134 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2065 1.9216 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 2.8185 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 3.7064 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 2.2291 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 2.6792 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 3.5152 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6655 1.9152 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 2 65 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 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 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END > 21150757 > 1 > 1 5 6 3 4 7 2 > 11 1 -0.19 13 0.14 16 -0.28 18 -0.29 19 0.19 2 -0.68 20 0.14 23 0.28 50 0.15 65 0.4 9 0.14 > 8 > 10 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 14 22 25 26 27 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings > 29 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0142BC2500000001 > 121.6198 > 50.846 > 10 15 14634868686351998260 10554248 39 18058439907943153127 10693767 8 14045752478093808172 10906281 52 17749400303398974318 11578821 258 18047193240275680724 11646440 116 16226045604532086276 12011746 2 16271653377175266770 12035758 1 15502094163455293785 12236239 1 18114457946028612378 12422481 6 18041841684894851413 12788726 201 18114167640768342556 12838862 33 15554441917277201808 13140716 1 15793150383227236702 13583140 156 18059295482207900091 13690498 29 16987707073954588959 13782708 43 11023836062791328612 14849402 71 17386576897945472533 14931854 50 16917080975019581932 15183329 4 16917067729488095235 15188451 53 8142084252396493177 15238133 3 18408316709434149728 15840311 113 18189337879858231309 17913733 40 16515401842373551233 18222031 100 14189576329736771474 20511986 3 17917704716931247030 21033648 29 18201709695498070216 21267235 1 15502647179608419082 21424621 283 18409450276242393203 21521239 73 13973962103998860517 21623969 137 14779264207069929545 21756936 100 18187364359592156835 21781055 127 17821455656245085492 21792934 111 14273727440132993111 22122407 14 18189629387277996537 22149856 69 14563099057677591613 2215653 11 15339122354999609862 22393880 68 16773507875734965551 23559900 14 15482389858487072610 23569914 152 15980909289672575877 23576562 1 16629667591573643053 3178227 256 15357699695178748396 3633792 109 17988652844008101126 3882209 13 15980064847430427359 392239 28 16153708756300141981 394071 54 17385726906410020868 397830 11 12180135323063840599 4058900 60 18202291273063004575 4093350 32 18334011684213168466 4098825 35 18411419479834570438 4340502 62 16370723738229362210 465052 167 11386368144929677034 474113 269 16845017780703256798 5104073 3 15141503763286249533 5385378 56 17313099726794634234 59755656 215 16559037085933398584 6086070 43 17274812575789097899 6328613 192 18343022173133127193 999808 66 13045939110189688209 > 602.87 17.87 2.57 1.96 17.69 0.08 -0.24 16.16 0.42 0.91 0.14 -0.31 -0.03 -1.15 > 1231.006 > 357.4 > 2 5 10 $$$$