10180652 -OEChem-04262415453D 51 54 0 0 0 0 0 0 0999 V2000 4.4756 -2.7162 0.3510 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 -3.4492 0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 -2.7739 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3963 -0.8441 0.8188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 0.0336 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -0.9287 1.5143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 1.1559 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 2.2979 0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 3.4730 0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -3.1687 -1.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 -0.2842 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -0.5845 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2504 -0.4607 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -0.0922 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 -0.4923 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 0.1108 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 0.1947 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 -0.3092 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 1.2029 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -1.1556 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -1.0817 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 2.3313 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 1.2939 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 2.3095 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 -1.0414 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -0.0465 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 1.6350 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 -0.6978 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 3.4484 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 0.6403 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -0.7076 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 0.3326 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 0.4987 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8960 -1.2690 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1202 0.4053 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0788 0.0555 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1388 -1.9565 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4307 -1.4850 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2546 -0.2535 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 -0.8082 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -1.9785 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -1.3669 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 2.3889 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -0.3320 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 3.2250 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 2.6738 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8571 -1.4563 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 4.3831 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3964 0.9076 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -3.8008 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 -3.3334 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 7 19 2 0 0 0 0 7 24 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 24 2 0 0 0 0 9 29 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 29 2 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 10180652 > 1 > 1 139 534 118 342 8 543 218 40 410 381 60 417 35 55 456 217 349 77 424 452 320 502 327 247 17 214 152 29 370 312 134 449 61 491 575 114 164 6 144 66 143 149 209 28 87 125 49 216 92 21 256 468 565 179 233 89 94 398 81 355 108 550 436 48 434 212 44 361 237 454 345 200 251 9 428 321 341 175 471 406 299 422 248 334 505 571 259 229 463 556 42 322 285 27 333 5 478 264 72 74 318 246 18 65 526 220 531 36 425 354 91 201 314 12 207 90 23 250 326 63 567 26 249 45 171 84 244 88 472 25 498 404 495 95 85 161 122 510 100 106 170 317 429 62 71 119 492 396 539 561 310 7 569 343 292 572 232 340 479 460 224 323 16 98 141 3 178 365 123 451 121 390 2 162 105 19 383 289 130 203 79 150 33 254 99 57 14 148 222 553 93 4 38 287 363 388 37 379 > 41 1 1.45 10 -0.98 12 0.29 13 -0.33 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.41 2 -0.65 20 0.26 21 0.37 22 -0.15 23 0.1 24 0.72 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.65 30 -0.15 31 0.15 32 0.15 33 0.15 4 0.31 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.42 51 0.42 6 -0.71 7 -0.62 8 -0.6 9 -0.62 > 5 > 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 8 donor 4 7 8 9 24 cation 5 4 6 11 12 13 rings 6 11 12 14 15 16 17 rings 6 23 25 26 27 28 30 rings 6 7 9 19 22 24 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009B582C00000001 > 99.1935 > 50.896 > 10673678 19 17387146466860170068 117089 54 18053389791066458718 11796584 16 17530682155908564713 11991303 11 17902512588825157693 12236239 1 17203049698760984837 12422481 6 17417255308005628437 12553582 1 18342728633788330940 12838862 33 18340753945481179752 13533116 47 18413106173541968296 1361 2 18343584044860405350 13685833 64 18409169938999674529 13692114 37 17053601612855452305 13782708 43 18113613513241963547 13911852 28 18340765948959736634 14840074 17 17989487424324402366 14931854 50 18261399902086958950 15183329 4 18131068251457967725 15352257 5 18186804720684383867 15483637 11 18048599519208947482 15537594 2 18343298197801562422 15927050 60 17838334439003420924 17492 89 18124598579380796462 19301679 30 18200604592039178227 19319366 153 18335979857514192422 20567600 75 18113614595288444101 21267235 1 18342182150961172708 21279426 13 18261948540634362949 21365058 113 17749675189854500157 21478907 32 18341047419900534072 21623969 137 18335423473732348982 21792961 116 18260541208790172868 2297311 6 17167858699648404677 23559900 14 17749385992963394525 24771750 20 17681848628092162692 25269216 80 15430335653976463427 3004659 81 18186516597382713040 3014965 18 18410568492278760829 314194 84 18342172289030335332 345986 75 17846215527655608528 34797466 226 16877665698723618964 3729539 64 18334290951117740211 394071 54 18131360725645469646 437795 51 18187648028479835666 439807 62 18187644661525791970 46194498 28 17458623454165226772 463206 1 18341044237709153814 5104073 3 18201434719398125248 513202 73 18337957792611391105 54039377 194 18269839727778120878 59755656 215 18260545645058476435 > 574.63 19.71 3.45 1.31 15.14 0.31 0.15 -10.63 0.12 -6.61 -1 1.97 -0.38 0.35 > 1242.443 > 320.1 > 2 5 10 $$$$