56832483 -OEChem-04252411143D 78 81 0 1 0 0 0 0 0999 V2000 2.8971 2.0074 -1.8253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 0.4230 -0.1854 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -1.4959 0.8711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 0.5267 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -2.9787 1.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -6.7176 1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 0.0870 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 0.0900 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -3.4472 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 -0.2066 0.6123 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.1292 1.9662 -0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -2.9270 -1.0202 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3095 2.8751 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -1.6170 -0.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8115 3.3758 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 2.6219 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -2.9917 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9584 2.5365 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5960 1.8059 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0928 2.3893 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -1.5986 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -4.8908 -0.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6030 -3.0841 -2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 1.6454 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -2.6043 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -1.1534 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -0.6402 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 1.0949 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -5.3440 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -5.2892 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -0.2842 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 0.7405 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 1.6060 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 0.1625 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 2.1729 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 2.8411 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 2.8845 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 4.2209 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 4.2644 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 4.9326 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -3.7773 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 3.6554 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -0.7757 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1627 4.4092 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 3.4048 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 2.1208 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8418 3.5915 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -2.0150 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -3.6813 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5884 1.5444 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3397 3.0050 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4234 1.7908 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 0.7603 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5497 3.3697 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8756 1.7455 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 -2.0279 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -2.2027 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -5.3871 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -2.2070 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -3.9616 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -3.2345 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 2.9547 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -4.7841 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -5.2230 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 -4.9792 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -6.3797 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -4.8683 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -0.7370 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 1.1559 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -0.2889 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 -0.1815 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 1.2453 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 2.6791 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -6.9670 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 2.3968 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 4.7571 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 4.8187 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 6.0069 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 29 1 0 0 0 0 6 74 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 10 21 1 0 0 0 0 10 34 1 0 0 0 0 11 24 1 0 0 0 0 11 28 1 0 0 0 0 11 62 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 73 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 40 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 56832483 > 1.2 > 2 30 83 69 25 84 44 62 75 78 100 94 32 76 54 64 49 36 67 11 20 16 79 42 43 81 98 53 41 52 51 71 99 27 33 45 66 18 102 70 103 39 21 86 68 48 58 24 91 65 92 90 60 26 82 63 46 17 97 50 57 56 61 7 22 28 95 23 4 35 55 13 72 87 31 29 93 10 19 59 9 73 34 38 40 89 12 14 6 101 77 47 15 74 8 1 96 3 85 88 37 80 5 > 41 1 -0.18 10 -0.85 11 -0.55 13 0.06 14 0.28 17 0.3 2 1.45 21 0.36 22 0.3 24 0.57 25 0.54 26 0.09 27 0.08 28 0.12 29 0.28 3 -0.36 31 -0.15 32 -0.15 33 -0.15 34 0.36 35 -0.01 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.57 6 -0.68 62 0.37 68 0.15 69 0.15 7 -0.65 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.65 9 -0.66 > 11.2 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 6 13 15 16 18 19 20 rings 6 26 27 28 31 32 33 rings 6 35 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 036331E300000002 > 113.9942 > 55.844 > 10673678 19 18411702054539700025 10675989 125 18269277872112464037 12788726 201 17903622326869811722 12925494 130 18410291458351449584 131258 38 12253057120445949975 1361 2 18338801091658457941 13692114 37 18410291428085861253 14068700 686 17692253358555660944 14117953 113 18340770339307987060 14190465 44 18197197343249953904 14294032 229 18194690490671120776 14400156 413 17905595615714696733 14790565 3 18410855430612231401 15064981 194 18117848917435468460 15082195 135 18272089366135994468 15324884 4 18047506428477988923 15439362 3 18341895165235550596 15484559 13 18198629839349794454 16090146 7 18270974465682816536 19319366 153 18269828736475982909 19427546 62 18411982442372044275 20715895 44 18412824686097606624 21716022 299 14834448562587169414 22311459 1 18193838137500236163 249057 3 18409729526731999464 27425 322 18413106134998370711 5109719 28 18337117744411228449 550186 72 17545320143124390468 57527585 21 16270550592814534608 6036956 94 17831862721694070957 6057620 51 18272641347919653197 6898599 12 18193559089059079300 9896288 288 18049723220471264146 9961470 85 18341331175952888564 > 778.74 17.17 8.75 1.47 20.78 10.83 -0.28 -29.61 0.13 -0.64 0.65 -0.51 0.36 0.9 > 1620.703 > 442.9 > 2 5 10 $$$$