687 -OEChem-10081915493D 38 39 0 1 0 0 0 0 0999 V2000 3.9348 1.0180 -0.2667 P 0 0 2 0 0 0 0 0 0 0 0 0 4.9291 -1.6875 0.3209 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -0.0861 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 2.6729 0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 0.4928 -0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 1.6022 1.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.1774 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 2.1855 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 1.4379 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5713 -2.0879 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -2.2396 1.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 -1.4781 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -2.5295 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.0877 0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5285 -0.2365 0.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 1.7970 -0.7967 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1418 0.3391 -0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6788 1.7938 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 0.8259 0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5113 0.0681 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 0.5630 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -1.0952 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -1.8464 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5603 -1.4199 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 2.1196 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -0.2560 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 2.7754 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 1.4124 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 1.3660 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -1.0038 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 0.5665 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 3.5736 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 -1.4070 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 0.0866 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -2.7591 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 3.0760 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -3.1818 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -2.2613 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 8 36 1 0 0 0 0 10 24 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 M END > 687 > 1 > 2 780 913 1012 312 599 1054 601 801 87 12 862 549 969 1030 836 233 1027 329 804 129 512 105 986 28 149 313 711 792 120 196 1 972 647 153 989 527 307 583 759 14 115 485 322 146 619 920 58 241 292 723 498 962 40 347 1021 911 66 102 860 924 225 359 20 811 690 39 589 150 585 446 157 991 664 700 228 94 774 729 203 679 35 559 25 855 22 886 390 64 842 27 948 820 46 1052 36 212 258 677 201 477 529 464 358 427 333 13 169 113 121 1023 408 478 400 463 355 839 509 304 75 401 461 893 215 193 423 757 272 771 316 662 308 708 4 137 62 961 429 59 303 365 209 703 95 300 90 623 263 879 162 262 202 126 480 81 650 226 128 145 337 927 327 182 269 291 420 727 978 1001 16 633 7 596 143 176 138 413 180 141 43 500 460 371 377 391 123 45 404 242 794 825 122 833 63 768 47 678 983 10 609 613 124 540 187 481 194 558 15 890 257 577 364 11 640 725 632 93 550 92 864 82 403 436 167 758 454 170 330 248 653 660 79 217 431 53 968 557 267 17 142 370 88 571 60 173 160 907 37 30 493 378 838 19 522 734 253 1042 252 48 222 366 624 38 532 539 24 469 103 232 691 507 788 114 152 625 416 524 254 409 54 195 189 134 86 909 57 430 515 341 990 69 742 578 166 375 357 440 821 275 293 853 256 1006 9 186 980 1004 76 223 140 84 210 350 818 100 118 168 3 > 30 1 1.51 10 -0.57 11 -0.77 12 -0.77 13 -0.7 14 -0.47 15 -0.49 16 0.28 17 0.28 19 0.58 2 1.51 20 0.28 21 0.69 22 -0.04 23 -0.14 24 0.62 3 -0.56 32 0.4 33 0.15 34 0.37 35 0.15 36 0.5 37 0.5 38 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.54 8 -0.77 9 -0.7 > 7 > 14 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 4 2 11 12 13 anion 5 3 16 17 18 19 rings 6 14 15 21 22 23 24 rings > 24 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 000002AF00000002 > -1.3054 > 71.102 > 10319926 262 17704076148794408616 10912923 1 18412834593985596513 12107183 9 18198915712383818897 12236239 1 18409731785721266753 12596602 18 17632295675089982394 13167823 11 18342175570111296127 13533116 47 18333730230405053242 13551218 46 18411700972096989663 13862211 1 18335137596435148587 14211702 104 18261680384478325123 14251740 57 18202008690227162894 14251751 18 18339353072750669522 14251752 14 18040707040376617125 14347332 77 18187642453960120268 15250474 111 18343294890128761399 15880784 105 18342178868719773193 17492 89 18265893558643622790 17857418 61 18408602543955639770 1813 80 17967535670381010701 18222031 100 17458341953117693508 20028762 73 18411978040458912142 20281475 54 18410856572577861389 21065198 48 18343306980651142129 220451 1 18339934787173418853 22061861 79 16588021303379396834 22224240 67 13039192524638306541 22950370 63 18410577292292372701 23402539 116 18407758132084379269 23522609 53 18120407335207833148 23559900 14 17749117737669531148 2838139 119 9006764381018669350 3004659 81 18260267447664273078 314194 84 18336552715160288051 34797466 226 16772685470938895789 351380 3 18187645769606508882 465052 167 18201723955401500662 5104073 3 18202569505428461185 559249 180 18411135819331409815 59682541 52 14563070525550481123 76465 3 18408318882544968540 9981440 41 16896799662733848601 > 427.08 15.83 2.68 1.06 1.06 0.24 -0.13 10.47 -1.16 1.41 -0.02 0.42 -0.04 -1.79 > 856.791 > 251.9 > 2 5 10 $$$$