6552076 -OEChem-05122415123D 57 61 0 1 0 0 0 0 0999 V2000 6.4752 1.4135 -0.8380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -1.2924 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -0.3376 1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 3.4502 -1.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 1.6588 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 0.8230 0.6563 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0420 1.8714 1.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 2.7233 3.4829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -0.2206 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 0.5200 0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4883 1.5020 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -1.4480 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -0.8702 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 1.3340 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -2.6263 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -2.2747 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 -0.4123 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 0.9618 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -1.5122 2.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -0.2765 -2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 2.1250 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -3.8684 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -3.0866 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 2.3295 2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -2.7626 3.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -1.0922 -3.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -3.9307 2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -2.4859 -3.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -0.0709 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 2.1398 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 0.0676 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 2.2783 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -2.2195 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 1.2422 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 4.3473 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 2.4122 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 1.0449 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 0.7095 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 2.0240 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -0.6239 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 0.8001 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -4.7788 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -4.1648 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -2.8318 4.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -0.6418 -4.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -4.8931 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -3.1029 -4.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -0.9917 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 2.9574 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 -0.7469 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 3.1986 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -1.6841 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 -2.8418 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 -2.8640 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 5.3663 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 4.2683 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 4.1352 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 24 3 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 18 29 2 0 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 34 2 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 6552076 > 1 > 1 11 8 6 13 9 3 12 7 5 4 10 2 > 45 1 -0.18 10 0.06 11 0.36 12 -0.14 13 -0.14 14 0.06 17 0.66 18 0.1 19 -0.15 2 -0.43 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 0.68 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.18 35 0.28 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.41 7 -0.54 8 -0.56 9 0.66 > 6.8 > 9 1 3 acceptor 1 5 acceptor 1 8 acceptor 3 7 8 24 cation 5 6 7 9 10 11 rings 5 9 12 13 15 16 rings 6 12 15 19 22 25 27 rings 6 13 16 20 23 26 28 rings 6 18 29 30 31 32 34 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0063FA0C00000001 > 129.936 > 45.842 > 10032420 55 18339062887242594365 10076449 9 17840603809412366762 10721379 63 17760086215927573469 107951 10 18334298669279271086 11578080 2 18046361737935700125 11763715 3 16667718506581855868 12788726 201 18116985779264087058 13149001 5 17201905141162968944 133893 2 17767978536535515104 13911987 19 17846223280177449204 13965767 371 15899299614995404906 14068700 675 14202540796010079201 15163728 17 17970365740534144276 15274700 242 17172894295774343938 16945 1 18260823851591819090 17980427 23 16226057694769968653 20600515 1 17686941535691525339 23419403 2 17764918702817611643 23559900 14 17482533214715623975 3383291 50 17988931033778371174 35225 105 18337118976802864334 376196 1 18342451504991930888 469060 322 16757461861153880296 57527306 92 17764561263303002346 > 683.73 7.14 4.97 3.22 8.22 0.1 -0.07 -6.79 2.27 -3.64 -0.69 0.17 1.68 1.61 > 1504.917 > 366.2 > 2 5 10 $$$$