1181 -OEChem-03282417373D 44 45 0 1 0 0 0 0 0999 V2000 -2.8175 2.0317 -1.0836 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.2276 -0.5498 -0.9707 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.0206 -2.6182 0.7523 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 0.7043 0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 2.6797 3.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -0.1058 3.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 2.4092 -0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.3014 0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 0.4514 -0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 2.7089 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 2.4149 -2.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 -0.6083 -2.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 -1.9984 -0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -0.6089 -2.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 -0.1918 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -4.0506 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 -1.7399 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 -2.6696 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -0.2154 -0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -1.4563 -0.9468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 1.5059 2.3197 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2295 0.7493 2.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4798 1.8406 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8526 -0.0388 0.7844 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0140 2.0964 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -1.3886 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 0.7665 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 0.6877 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 -0.5048 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.8780 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 1.4348 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 2.7075 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.0192 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 2.9396 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 1.2098 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 3.1465 3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -0.7133 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 1.6554 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -2.2907 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 1.4771 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 3.6683 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 0.1360 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -4.6710 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.8758 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 22 1 0 0 0 0 6 37 1 0 0 0 0 7 25 1 0 0 0 0 8 26 2 0 0 0 0 10 41 1 0 0 0 0 12 29 2 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 40 1 0 0 0 0 M END > 1181 > 1.6 > 1 38 57 13 78 91 127 30 33 27 99 42 120 108 66 48 59 17 61 79 7 113 104 115 21 65 128 102 32 35 3 125 46 101 73 45 130 2 121 138 131 6 95 41 54 76 19 62 89 5 11 18 81 137 83 87 58 86 22 51 14 88 119 77 134 39 50 4 24 94 90 105 9 55 112 52 8 43 124 116 40 106 122 85 129 29 80 15 37 126 44 109 70 98 20 96 103 97 111 60 68 123 100 110 69 93 118 36 34 67 136 28 84 10 25 64 16 132 72 139 92 133 26 47 82 71 49 12 31 56 63 23 75 53 74 135 114 117 107 > 38 1 1.51 10 -0.77 11 -0.7 12 -0.57 13 -0.54 14 -0.77 15 -0.7 16 -0.77 17 -0.77 18 -0.7 19 -0.47 2 1.51 20 -0.49 21 0.28 22 0.28 23 0.28 24 0.58 25 0.28 26 0.69 27 -0.04 28 -0.14 29 0.62 3 1.51 36 0.4 37 0.4 38 0.15 39 0.37 4 -0.56 40 0.15 41 0.5 42 0.5 43 0.5 44 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.57 9 -0.54 > 9 > 18 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 4 3 16 17 18 anion 5 4 21 22 23 24 rings 6 19 20 26 27 28 29 rings > 29 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 0000049D00000001 > -10.087 > 91.424 > 10366900 7 18342168977742867727 10577160 103 18118136985994548452 10794284 68 14691194486048987800 10928967 22 18201712972775148687 11488393 25 17915738885205291912 12363563 72 17346309354783710132 12788726 201 17771351876690151592 13103583 49 15625959641371238471 14251757 5 18334581235087919607 14932701 244 15793163547243911683 14950920 106 14548730746545908543 1813 80 16056614152974603436 20603629 256 16271630295699440472 20693207 138 18342164583822518197 21591331 117 18057911162492098051 23559900 14 18337947999447490333 3117164 225 10951506838284915972 312425 83 17532654521044960958 5283178 26 17915758637327304143 574716 61 16660358169086069695 > 510.35 11.64 3.56 2.85 3.18 1.27 -0.6 5.56 8.29 -4.07 -1.15 1.83 -1.04 2.36 > 1011.847 > 304.3 > 2 5 10 $$$$