3081355 -OEChem-04202400313D 68 72 0 1 0 0 0 0 0999 V2000 8.0742 -1.3789 0.1265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 -3.0768 -0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -1.1416 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -0.2027 0.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.0434 0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 -0.9632 1.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8045 -0.4954 -0.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4763 -1.1644 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -1.5477 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1312 -1.2787 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 0.5836 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 0.8990 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5908 -1.5324 2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -0.1332 -2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -2.3456 -2.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -1.9520 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.3970 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -2.0264 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -1.1073 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 1.1840 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -1.1688 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 2.3865 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -0.7053 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -1.6921 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -0.7652 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.8699 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 2.9965 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -1.7520 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 -1.2886 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 3.9844 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 4.1111 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 -0.2584 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 4.6051 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 5.7973 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 -0.4972 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -2.6430 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 -0.8712 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -2.3474 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 1.0245 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 1.0061 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5054 1.3684 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 1.6052 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 -1.1618 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 -2.6257 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 -1.2536 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 0.3234 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 0.6755 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 -0.6167 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 -2.8181 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -3.1134 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 -2.0177 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -0.2182 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.9979 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 1.2622 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.1213 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 -0.2962 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 -2.0568 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 2.3953 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 2.6179 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 -2.1624 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 4.3586 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 4.5846 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -1.0597 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 0.1165 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0248 0.5706 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 6.3811 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 6.4658 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 5.4818 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 28 2 0 0 0 0 24 57 1 0 0 0 0 25 29 2 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 3081355 > 1 > 1 56 44 4 48 15 73 42 12 29 49 51 63 45 72 36 33 30 71 62 27 7 50 18 46 10 41 34 64 32 21 52 68 43 67 25 17 47 66 58 26 2 53 35 69 11 22 40 55 6 60 37 16 9 59 70 24 19 54 13 3 61 8 14 20 23 39 5 65 38 57 31 28 > 34 1 -0.18 16 0.72 17 0.2 18 -0.15 19 -0.2 2 -0.57 20 0.4 21 0.05 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.73 30 -0.15 31 -0.15 32 0.14 33 -0.14 34 0.14 4 -0.71 5 0.31 52 0.37 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 9 0.3 > 7 > 8 1 2 acceptor 1 3 donor 1 4 acceptor 3 8 14 15 hydrophobe 5 4 5 17 18 19 rings 6 21 23 24 25 28 29 rings 6 22 26 27 30 31 33 rings 7 6 7 8 9 10 11 12 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 002F048B00000001 > 111.699 > 40.597 > 102385 1 17690843780095506578 10675989 125 18047761674622367956 10815517 723 18201447926042700065 10930396 42 18196062592058904634 10940486 97 17987511683681873750 11331351 85 17775011171541141720 11421498 54 18187923907388473290 12156800 1 17769409078304443397 12166972 35 18200589315188835363 12422481 6 17417817214224117564 12440605 4 17905330624151887002 12633046 712 18114747156289532435 12788726 201 18262233318731113962 13590594 115 18409446977243682441 14028597 1 17677040236590049690 14068700 675 18202842162520957585 14117953 113 18272081670509525341 14289585 56 18201423749724129767 14294032 229 18123481479709144568 14347329 18 16734644426444686951 14556957 393 18188507791392212604 14856354 85 18412266142443281295 15021287 119 18342739658690149335 15081414 286 18266739267320778344 151778 21 17903357349163093281 15183329 4 18343863320739884182 15198563 99 18337958866342776708 15276724 80 18342736304842592756 15444296 121 18412835693908908291 16087824 20 18266740182671194625 16992727 255 17896596185242930765 16993438 75 18048306757094592901 18336668 15 18261115153590944133 20642791 105 18121207689867924226 21285901 2 17916598539925730206 21641784 216 18263940868884194364 21792961 116 18113616751542128162 21792964 463 17387155125624638372 21796203 349 18121816960627441297 21860390 5 18272088361319233109 21987440 362 15837931056991514513 23559900 14 18127681832874948075 23569914 2 16013208860860971958 23569943 247 17272869610137659366 23576562 1 18267020746834829247 24771293 8 18129651037147036056 24771750 20 17903653104625871876 249057 3 18273208708545777943 3103668 31 18264766558819321677 340366 18 18129662031488373367 3552219 110 17968394376863261812 469060 322 18266191538805060600 46939830 39 18040721372134637709 5081480 168 18411133679678359893 508180 173 18050246416091701109 513202 73 18054519010528963662 58902169 19 18130209567900928631 5969126 39 18339920425288084216 6086070 43 18263066855792919563 > 680.76 16.59 5.4 1.76 12.13 11.87 -0.24 -14.66 -1.93 -0.88 -0.82 -1.04 -0.47 -0.78 > 1482.113 > 378.1 > 2 5 10 $$$$