52781030 -OEChem-03292409543D 52 54 0 1 0 0 0 0 0999 V2000 -0.3366 -2.4398 -1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -0.9987 1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 1.2371 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.3967 0.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -1.6577 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 0.2958 -1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -0.5303 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 1.0915 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -1.7288 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -2.8487 0.4076 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2237 2.0381 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -2.2273 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -0.0848 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 -2.4818 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -1.7432 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -4.1416 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 -0.8378 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 -2.0363 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 3.3474 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 1.6035 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -0.6609 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 4.2223 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 2.4781 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 0.6107 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 3.7875 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 1.3114 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 2.4411 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 2.3499 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -0.3197 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 1.0073 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 1.6621 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 0.4178 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 -3.0310 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -2.1561 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.8476 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 -3.4200 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -4.4824 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -4.9342 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -4.0080 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 -0.4906 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -2.6228 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 3.6971 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 0.5898 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -2.3072 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -0.4470 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 -1.0888 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 5.2416 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 2.1401 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 4.4685 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 1.0436 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 3.2238 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 2.9636 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 52781030 > 1.4 > 1 42 39 76 58 50 69 44 30 14 34 94 80 15 43 45 52 65 70 68 5 54 82 47 87 93 29 31 40 37 51 67 55 62 33 25 49 77 2 59 18 48 85 23 86 73 66 4 21 72 84 7 71 10 81 90 27 38 13 60 79 64 19 36 41 75 8 16 11 88 74 3 17 91 53 56 28 22 92 35 89 9 63 46 20 12 78 24 6 32 83 26 61 57 > 41 1 -0.57 10 0.36 11 -0.14 12 0.54 13 -0.15 14 -0.15 15 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.48 22 -0.15 23 -0.15 24 -0.04 25 -0.15 26 -0.15 27 -0.15 28 -0.01 3 -0.28 34 0.37 35 0.15 36 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 0.14 7 -0.14 8 0.14 9 0.09 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 3 24 26 27 28 rings 6 11 19 20 22 23 25 rings 6 7 9 13 14 17 18 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 03255FE600000001 > 60.2106 > 40.597 > 10670039 82 18342466932835646540 11578080 2 16445001229470732887 12633257 1 17400631632644241683 12788726 201 18199482110990197996 13899415 154 18270680999764011067 14363568 33 17904769121976386081 14787075 74 18116145756755275491 14840074 17 18268450038973313041 14955137 171 17981341284867462387 23558518 356 18122903127796875035 23559900 14 17971457521179049951 3493558 16 18042389263002513525 35225 105 17703510987180996777 392239 28 18260833717253283867 469060 322 18187933935820786128 474 4 17048502017668702849 5048184 11 18268435629258132480 56638632 10 17545626885483433499 6086070 43 18056470880793164263 > 548.66 8.86 5.53 1.68 7.07 1.52 0.17 0.97 -0.96 -1.59 1.84 -0.31 0.47 -2.76 > 1170.071 > 303.9 > 2 5 10 $$$$