9825084 -OEChem-04242414383D 50 52 0 1 0 0 0 0 0999 V2000 -3.4009 -0.8425 0.6663 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -3.7224 0.0028 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 -2.4076 -0.6065 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -3.4200 -2.1159 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 -0.2439 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -1.8025 1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 -0.8148 1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -2.7332 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 0.4056 0.3618 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9628 4.9111 0.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 1.3837 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 -1.6443 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 0.0905 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 2.7060 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 0.3418 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 -0.4588 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -2.8043 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 0.0363 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 -0.7644 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -0.5168 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 2.9427 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 3.7005 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 4.1761 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -0.4471 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 5.1180 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -1.4157 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 0.8928 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -1.0325 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 1.2759 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 0.3134 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 -3.2239 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 0.9822 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 1.5541 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -0.9080 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -2.0025 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.7732 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -0.6605 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 0.2321 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -1.2110 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.1971 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 3.5624 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 4.3947 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 6.0960 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 1.6537 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3257 -1.7770 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 2.3241 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 0.6119 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 -3.1192 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -2.6930 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 -4.2849 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 25 2 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 9825084 > 1.2 > 1 221 106 40 157 265 15 474 437 486 78 463 47 92 170 220 196 166 111 233 270 74 387 117 144 171 409 497 364 253 223 455 169 273 379 261 452 389 241 312 113 317 21 48 27 475 142 335 217 128 417 276 155 211 427 121 145 478 299 7 255 448 41 385 419 58 23 294 16 138 239 114 151 34 143 279 22 79 230 453 441 50 415 8 30 19 344 73 42 45 38 358 86 13 122 32 63 269 4 514 116 6 139 104 20 164 184 158 9 11 200 174 18 112 163 68 53 3 61 10 77 101 2 208 85 177 60 28 94 156 > 43 1 1.33 10 -0.62 11 0.5 12 0.11 13 0.2 14 -0.14 15 -0.15 16 -0.15 17 1.02 18 -0.15 19 -0.15 2 -0.34 20 0.08 21 -0.15 22 0.16 23 -0.15 24 0.08 25 0.16 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.17 8 -0.36 9 -0.69 > 9 > 8 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 10 14 21 22 23 25 rings 6 13 15 16 18 19 20 rings 6 24 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0095EB3C00000001 > 104.3291 > 40.622 > 10369192 42 16984315149144446272 11049842 53 17474934438015698530 11115154 58 18336259137714764967 11477941 20 18410580604313902612 11488393 25 17470740269665857787 11763715 3 18336561493999789948 12107183 9 17539971668270653098 12788726 201 18261105219584432465 1361 2 17907298002873456044 13690498 29 18341901757789044382 13757389 114 18270126708586348013 14347332 77 18410008797858062138 14910302 57 18272641329679117450 14955137 171 18262813959833720793 15664445 248 17978781634766895064 15876981 60 18334024877841142396 1813 80 18198049473113738607 21120745 212 18411707586288759045 21344244 246 17690280834056783293 23559900 14 18123179367530387139 255183 451 18124877022100021007 3610482 184 17680738963630287758 44062 13 18196373620125420150 497634 4 17989220234540884232 531348 171 18194971738473649806 621550 5 17988921214564812353 6669772 16 17257659344029691285 6700243 42 17915489166920908044 70251023 43 18192990654906544377 7399639 24 18200577220751002768 > 586.55 12.65 5.85 1.55 12.7 5.72 0.18 -11.65 -4.01 -7.56 -1.16 0.16 -0.67 -2.35 > 1249.382 > 330 > 2 5 10 $$$$