25245185 -OEChem-10081917573D 57 59 0 1 0 0 0 0 0999 V2000 -3.5441 -1.5784 1.6365 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.1587 -2.8966 -0.6234 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.7356 3.0706 0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 3.1786 -1.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 2.6669 -2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -1.3227 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -0.0610 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -3.1157 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -3.5746 -1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -3.1286 -2.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 -2.1398 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 4.6673 -1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -2.3256 1.1521 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2068 -1.5197 3.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -1.9103 -1.7007 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8494 -4.2386 -0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 2.5891 0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -1.5695 2.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 3.1113 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -1.4792 0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 3.6308 -0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 2.0761 -0.8579 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4631 2.2360 -1.2605 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8371 2.1795 0.6592 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9699 3.2666 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5550 0.8467 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -3.2922 -0.8868 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7508 -2.6027 0.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5337 -2.4188 -1.7507 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2919 -1.9883 -0.9662 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4586 -2.1366 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 3.8616 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 2.2239 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 2.0147 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 2.7583 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -1.0791 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 1.1605 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 1.2784 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 2.6216 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 4.2869 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -4.2570 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 0.4140 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.9849 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -3.3137 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -1.5369 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -1.2630 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -1.5383 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -2.9938 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 3.0495 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 2.8245 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -0.9255 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 1.6718 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -4.1071 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -2.5411 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 4.1591 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 1.3143 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -0.2032 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 49 1 0 0 0 0 5 23 1 0 0 0 0 5 50 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 8 30 1 0 0 0 0 9 27 1 0 0 0 0 9 53 1 0 0 0 0 10 29 1 0 0 0 0 10 54 1 0 0 0 0 12 32 2 0 0 0 0 17 35 2 0 0 0 0 18 36 2 0 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 20 36 1 0 0 0 0 20 51 1 0 0 0 0 21 32 1 0 0 0 0 21 35 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 36 57 1 0 0 0 0 M CHG 2 13 -1 15 -1 M END > 25245185 > 1.6 > 1 17 116 41 81 59 14 78 32 120 45 51 68 80 77 43 91 39 94 52 107 11 20 118 86 46 100 13 95 33 108 67 110 64 82 106 21 114 26 16 66 109 7 105 93 34 90 73 2 22 89 47 92 4 19 98 31 55 70 57 111 72 76 71 112 3 63 119 74 35 113 79 49 44 87 38 88 6 29 12 61 56 24 99 97 48 85 40 53 36 104 25 83 23 37 30 65 62 9 42 101 28 5 84 27 69 75 103 96 54 50 58 10 18 115 60 102 8 15 117 > 45 1 1.44 10 -0.68 11 -0.54 12 -0.57 13 -0.95 14 -0.95 15 -0.95 16 -0.95 17 -0.57 18 -0.57 19 -0.47 2 1.44 20 -0.73 21 -0.49 22 0.28 23 0.28 24 0.28 25 0.58 26 0.28 27 0.28 28 0.3 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.69 33 -0.04 34 -0.14 35 0.62 36 0.57 4 -0.68 49 0.4 5 -0.68 50 0.4 51 0.37 52 0.15 53 0.4 54 0.4 55 0.37 56 0.15 57 0.06 6 -0.56 7 -0.55 8 -0.55 9 -0.68 > 12.2 > 22 1 10 acceptor 1 10 donor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 21 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 9 acceptor 1 9 donor 5 3 22 23 24 25 rings 6 19 21 32 33 34 35 rings 6 6 27 28 29 30 31 rings > 36 > 7 > 1 > 0 > 0 > 0 > 1 > 6 > 0181360100000001 > 70.0865 > 111.716 > 11513181 2 17626127586514302806 12156800 1 13199677507172445257 12422481 6 18411140280995296537 13122387 1 17618782457618965132 13402501 40 18123745353234058377 1361 2 17981025433104299101 14725015 67 17542771028447589233 15264996 74 17628316572473462268 15297060 5 17482855736367417043 15420108 30 17914627295712702103 16120349 306 17767409341472682289 19311894 1 14743803441056336255 20764821 26 18339916104018286796 3027735 51 18125421254184740885 > 639.71 7.66 7.36 2.27 3.73 2.74 -0.15 -2.37 2.43 -0.55 -1.82 -0.17 -0.96 3.21 > 1308.2 > 368.8 > 2 5 10 $$$$