49839464 -OEChem-05062412373D 64 69 0 0 0 0 0 0 0999 V2000 6.6945 -0.2705 -1.5264 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 -2.4945 -2.3112 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 -2.1765 -0.7791 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6970 -0.5990 -2.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0598 1.6687 1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -0.3760 1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9465 0.8686 -0.8196 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3246 0.3838 0.8962 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.1821 -0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8327 1.9505 0.4721 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 -1.5515 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0012 4.0860 1.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1777 1.8720 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6567 3.2932 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9507 2.7852 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0087 1.4636 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7518 0.3921 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 -0.1873 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 -0.6005 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 -0.0888 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 0.4450 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -0.3932 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 -1.0473 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -1.3541 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -1.0593 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -0.9909 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3451 0.3847 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 -1.5325 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -1.9771 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -0.1007 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 -1.5674 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8302 2.6602 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -1.9058 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -1.3039 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9373 2.8487 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9352 3.9754 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -1.2042 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -3.2525 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -3.1812 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -3.8546 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9795 5.1740 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9425 1.1093 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1274 3.9996 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7232 3.4694 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5428 2.6182 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9537 3.1625 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0677 0.7672 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4722 0.0734 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1209 0.2148 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 -0.0964 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 1.1228 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -2.2795 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -1.1644 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 0.3115 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7565 2.1842 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -2.2131 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -0.3041 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 2.5467 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -3.7958 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -3.7067 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -4.8517 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9144 4.9159 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1459 5.8421 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9140 5.7209 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 16 2 0 0 0 0 6 37 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 47 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 24 2 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 10 35 1 0 0 0 0 11 25 1 0 0 0 0 11 37 1 0 0 0 0 11 56 1 0 0 0 0 12 35 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 2 0 0 0 0 29 38 1 0 0 0 0 30 54 1 0 0 0 0 32 36 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 33 39 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 41 1 0 0 0 0 38 40 2 0 0 0 0 38 59 1 0 0 0 0 39 40 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 M END > 49839464 > 1.2 > 6 115 23 10 2 162 11 148 118 95 128 175 166 177 73 165 135 76 130 173 119 110 54 161 113 32 80 159 94 83 105 62 126 178 36 143 85 180 163 170 100 134 89 122 171 176 153 144 34 46 151 57 84 90 93 28 137 103 116 56 132 112 14 33 43 98 129 152 31 131 59 24 160 78 169 168 21 146 154 147 157 149 127 108 45 167 79 19 121 60 9 63 164 74 91 136 55 77 140 70 52 142 150 35 104 71 124 20 172 82 68 42 155 50 109 133 16 138 125 182 7 51 64 141 106 12 174 145 99 65 156 81 179 49 3 123 47 107 13 41 139 181 102 39 30 66 101 61 25 48 67 158 117 38 88 44 69 114 96 4 22 37 17 87 75 86 120 26 111 97 92 1 5 40 72 18 8 53 58 15 27 29 > 58 1 -0.08 10 0.05 11 -0.55 12 -0.57 13 -0.1 14 -0.2 15 -0.2 16 0.63 17 0.44 18 0.23 19 0.3 2 -0.34 20 -0.14 21 0.4 22 -0.15 23 -0.14 24 0.31 25 0.12 26 -0.15 27 -0.15 28 -0.15 3 -0.34 30 -0.15 31 1.16 32 -0.3 33 0.09 34 -0.15 35 0.04 36 0.05 37 0.54 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 0.18 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 47 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.49 8 -0.57 9 -0.57 > 10.6 > 11 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 3 10 12 35 cation 5 1 8 17 18 19 rings 5 10 12 32 35 36 rings 6 20 23 25 27 28 30 rings 6 29 33 34 38 39 40 rings 6 9 18 19 22 24 26 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F87D6800000006 > 103.6184 > 55.913 > 10029044 110 18335141977523505496 10533779 47 14779541254726675464 10625338 86 17168137932050520894 11181472 205 18334575703787623922 11409948 41 14907639870248829428 11456790 92 13695587767648623830 11578821 258 18262242235315751020 11621639 179 18341894078946473840 11672396 167 8574422111626915825 11828042 75 12102975978532987205 11973864 220 18271815587831551576 12089408 11 18408601462035422730 12124843 1 17846503621424867590 12133447 93 18060418019365930880 13165054 27 18334009488699202924 13383668 254 16661484185954484094 13627175 4 11239997836998833012 13782708 43 9871453341111614171 14294032 229 18412254030735414847 150020 25 17132111350992296338 15198563 99 15697728012385347314 15247644 1 12103843484589986733 1577012 14 18412259498466341315 15781502 145 18335147470808152972 16994733 274 18335416825592233675 1818759 1 11743850175042303950 2026 5 10952052238606644732 20721686 146 18410015416671359710 20766409 102 18260266343605204997 212700 22 10809337850004061344 21585481 151 8718828682409229413 21792965 326 18411144601659296889 21792965 78 12031520882421834396 23569943 247 10807948037320259645 23576562 1 17273129327557704618 24771293 8 18333449837390836335 25025965 108 11603123699226743105 3383291 50 10665526114658881369 3525247 18 17179955239010950517 354706 132 18272929453766868775 3711267 37 18113625603258443228 3918712 181 18413106135198908512 3986486 107 17418384610454822082 4073 2 18409451346202011971 4149490 64 8142074356918703486 44389302 135 8862678889111972452 4516262 110 18341618075394302738 5080951 261 16660652873886697963 54039377 194 11599734974039497618 5937810 71 18272371937099589937 6201320 82 18341057302689094353 6673363 416 17988648540007499225 > 784.16 43.93 5 1.71 61.57 5.02 -0.15 56.41 -12.51 -7.93 -1.6 -0.22 0.11 -4.54 > 1723.283 > 429.8 > 2 5 10 $$$$