24863697 -OEChem-04182421513D 62 63 0 0 0 0 0 0 0999 V2000 8.2837 3.9251 0.0972 I 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 -2.4995 -0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0934 1.2098 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -0.1499 -0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 1.5845 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8446 1.3643 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2678 -0.0700 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 0.4435 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -1.0131 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0315 -0.7175 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 1.6602 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9878 2.9602 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 0.6853 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 -1.8590 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -0.2541 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -0.0878 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 1.2631 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -1.0660 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -1.0034 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -2.0535 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 -2.0412 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.4320 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -2.7721 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -1.4264 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 0.2072 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 1.5494 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 -0.7840 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 1.9005 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3953 -0.4330 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7642 0.9093 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0940 1.6164 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4388 2.0394 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0848 -0.3405 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3457 -0.1794 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6536 -2.0365 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9594 -0.9712 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7165 2.4132 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 1.9373 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 0.7013 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7067 3.7232 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0173 2.9196 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 3.3216 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 1.6680 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9156 -2.3162 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 -1.5482 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -2.6370 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -1.2283 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 2.0360 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 1.3746 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 1.5105 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -2.0350 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -0.0772 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -2.9955 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -0.8690 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -2.5395 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -2.5071 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -3.8543 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 0.6314 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 2.3150 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -1.8424 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1481 -1.2162 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6107 0.3874 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 62 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 11 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 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 M END > 24863697 > 1 > 1 29 13 36 41 46 19 17 2 47 30 40 43 25 24 23 34 21 20 18 48 14 31 27 5 10 11 42 22 12 28 33 39 37 16 7 8 35 6 38 9 45 32 44 4 3 15 26 > 37 1 -0.08 10 -0.28 13 -0.15 14 0.14 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.14 23 0.14 24 0.62 25 0.12 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.53 30 0.08 4 -0.55 43 0.15 47 0.15 5 0.14 51 0.15 52 0.15 53 0.15 54 0.15 58 0.37 59 0.15 60 0.15 61 0.15 62 0.45 8 -0.14 9 0.14 > 7.8 > 9 1 1 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 donor 1 4 donor 3 5 11 12 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 7 8 9 10 rings > 30 > 0 > 0 > 4 > 0 > 0 > 1 > 6 > 017B63D100000001 > 89.638 > 45.672 > 10 15 17748827410406436594 10625338 86 16732695056494725580 10666366 153 11959733742062968507 10904742 90 18412261735743453718 11315181 36 18343021061622489659 11374522 155 18188494704395376516 11409948 41 16342877439264469942 12013929 94 18341894147961921239 12539765 74 18202570549042769350 12728208 25 8574713494391831436 13530399 1 18200600186158068913 13673619 4 13038905521364251882 13947947 74 18272653489407298544 14142895 15 18413107281448650598 14428016 86 18335139783143201410 14617042 71 18409733962642620428 14849402 71 18411139152010260497 15198563 99 14836138636793032066 1577012 14 18411976940661954191 15840311 113 18409451389161097692 16087824 20 18408605882258734356 1754911 235 18343300370543285294 17686467 74 18113901576982927097 20105231 36 14117798042186419575 20505436 4 18410848859144437846 20721686 124 18202287979778261534 21895431 317 10953457436248098337 22224240 67 17821727243436882026 24771293 8 18260550017482987901 28498 318 10592044652629985675 306946 40 16878213187907553085 3711267 37 18342750589139675577 395649 100 18334574698628678243 4073 2 18408325480385791147 45270241 37 18059581256868822126 4625314 4 18272933821658769302 5265222 85 18343018887958445295 5470011 282 17632580422869027062 5758199 1 18259984864243400971 5937810 71 17988087690974061561 59682541 35 17749114387378431377 6081469 158 12247683760235233064 6201320 215 12252167560570590359 6204607 403 18272097109963055961 636775 72 18335422348857339717 67123 10 18413108364323591623 9663363 56 16660644052170778221 > 612.6 39.67 3.39 0.99 9.84 1.85 0.3 25.56 -2.12 4.95 0.52 -1.17 -0.22 -1.54 > 1245.581 > 361.1 > 2 5 10 $$$$