71329299 -OEChem-10101915553D 43 43 0 0 0 0 0 0 0999 V2000 -3.0358 -2.6871 1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 1.2047 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.8507 -1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 2.1298 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -1.7841 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 2.1249 0.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.8027 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 -0.1926 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 1.8229 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 -1.0251 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 2.7946 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 -1.6410 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 1.8465 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 0.8557 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 0.1636 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -2.5206 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 0.9068 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -1.2232 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 0.2631 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -1.8670 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -1.1238 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 0.2643 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 1.3319 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4652 0.3462 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 -0.8485 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 2.3924 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 1.3232 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.4085 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 -1.7464 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 3.3641 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 3.5066 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 1.8355 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 1.7611 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 0.1956 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 -3.4471 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -3.5721 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 -2.2682 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -2.3628 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 1.9880 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -1.8133 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 0.8417 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 -2.9468 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -1.6251 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 35 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 71329299 > 1.2 > 5 55 70 93 3 81 99 110 42 10 15 144 57 102 46 105 88 103 17 136 94 39 78 28 45 79 60 135 2 86 82 61 142 128 139 124 118 25 130 43 22 47 34 129 53 143 52 24 56 32 123 65 132 62 75 127 59 90 6 74 109 72 67 68 37 107 35 140 30 13 12 101 115 54 113 27 84 91 38 7 50 97 137 31 41 89 100 95 18 58 111 108 76 26 73 117 8 44 98 66 104 106 1 19 64 119 16 33 29 49 134 36 116 133 48 85 126 14 121 11 9 83 20 138 71 40 87 112 114 125 69 122 51 21 4 23 120 131 63 92 141 80 77 96 > 25 1 -0.44 10 0.3 11 0.3 12 0.57 13 0.78 14 0.42 15 -0.14 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 3 -0.57 32 0.37 35 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.32 6 -0.73 > 11 > 4 1 3 acceptor 1 4 acceptor 1 6 donor 6 15 17 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0440661300000005 > 29.4632 > 20.297 > 11014199 57 17909265024764775934 12422481 6 18197508332793464579 12597179 24 17319286507411273901 12633257 1 16916512565719609539 13551218 46 18339929225206796291 14251751 93 18337390426919354049 14251764 30 16371014043875209123 15003188 33 10737279118284849472 17977361 122 18411700997850579303 1813 80 17676213472111653820 19377110 9 18261668260312857128 20261772 1 18410862018954686114 21673915 165 18410573968467525826 339767 52 18335695061461826715 3459 110 17201899613618868968 5104073 3 18268411483631918426 7064713 232 18129672889223362617 > 398.73 11.37 3.12 1.26 10 0.08 0.21 3.1 -4.39 -2.41 0.09 -0.58 0.02 -0.77 > 795.456 > 234.9 > 2 5 10 $$$$