1870014 -OEChem-04262401443D 69 73 0 0 0 0 0 0 0999 V2000 8.7383 0.9496 0.9790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 -4.7019 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -5.7068 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 4.3183 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 3.3918 0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 0.3090 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 1.4716 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 0.5959 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -1.3062 -0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 0.4845 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.7447 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 0.4610 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.8752 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -0.2533 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 2.0324 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 -1.6319 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -2.1262 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 1.3042 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 3.3545 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -2.4988 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 0.0100 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 -3.5010 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -3.8682 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3960 1.8666 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 3.9169 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7274 -4.3696 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 0.8821 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5843 3.1730 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 2.1962 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 0.4212 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 3.0411 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 1.2662 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -6.3542 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 2.5761 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -5.2322 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -7.7977 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 5.3143 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 3.3917 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 -0.3090 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 1.4389 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 1.1005 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -0.1071 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -0.5293 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 0.6406 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 2.7649 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 2.1311 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 0.2788 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 3.9682 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -2.1311 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -3.9024 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 4.9352 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5730 3.6247 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 2.5796 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 -0.5910 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 0.8984 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -6.3103 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 -5.8621 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -5.7789 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -5.9241 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -4.4275 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -8.3281 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -8.3118 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -7.8576 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 6.2776 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 5.3826 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 5.0915 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 3.7153 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2432 2.3958 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6057 4.0951 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 35 1 0 0 0 0 3 26 1 0 0 0 0 3 33 1 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 36 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 1870014 > 1 > 1 10 40 47 13 34 16 9 35 46 42 2 33 17 3 43 18 21 41 30 8 20 44 36 22 29 11 25 14 23 26 39 19 7 45 24 27 5 6 32 37 31 4 12 28 15 38 > 44 1 -0.18 10 0.37 11 0.37 12 0.37 13 0.37 14 0.41 15 0.1 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.62 22 -0.15 23 0.08 24 0.18 25 -0.15 26 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.28 34 0.08 35 0.28 37 0.28 38 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.84 7 -0.84 8 -0.62 9 -0.62 > 9.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 6 8 14 cation 3 8 9 21 cation 6 15 18 19 24 25 28 rings 6 16 17 20 22 23 26 rings 6 27 29 30 31 32 34 rings 6 6 7 10 11 12 13 rings 6 8 9 14 16 17 21 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001C88BE00000001 > 180.4399 > 61.085 > 10190206 1 18199736094276276039 10290309 65 18337953389837551893 10411042 1 17330556956298274375 10595046 47 17831297573719473116 10675989 125 18126296241891258112 11136131 41 18191302667738634505 11297750 10 17411616196292272843 11331860 1 17402892722531464200 11720765 8 17472700222272570699 11763715 3 17398124123388372404 12107183 9 18335695041026649032 12988421 55 18200330869721459393 13248334 5 18050851009700110419 13757389 114 18267311013129552932 14150023 24 18410288099438545600 14294032 229 18271807973491565107 14394314 77 17617664692449649690 14790565 3 18411138017758449422 14849402 71 18051136886896518953 14937079 2 18195526992114766970 15198563 99 17836646692707698615 15230672 131 18410855457052259898 15326921 28 18411972577086140024 15400415 2 18411138026343739392 15419008 42 17988375827713632220 15439362 3 18340207388827109654 15684973 49 18057584638258054278 15890870 6 18411981351741579761 15927050 60 18341894104120821918 16087824 20 18195245753746853783 16664035 1 17113257196394201186 16990350 14 18195813955527302400 18393751 57 18409174299109320441 19053607 189 18195230127980760649 20238998 120 17257371838865733454 20505436 4 18113894970695700200 21130935 74 18193829570217043128 21133410 127 18115870707066023581 21639891 77 17771353255400897858 21814621 53 17916299623772496520 22311459 1 18267303329823495599 23522609 53 17678468674363137084 23559900 14 17616250283406028369 24771750 20 18269840817755107383 255183 313 18125745601630761715 3411729 13 18335700477473739354 3418910 222 17256809426316831504 3627633 1 17834394901462848247 4058900 60 18343028752522047192 4403749 210 18336546118397132521 504843 32 18410291458293245247 5219985 13 18412262826570045509 5265222 85 18268994361463797256 563151 97 18411691089709135615 6058803 2 17899130792132278676 6695519 79 18124910952256984683 6697151 62 17180512691431196447 6700243 42 17406033946046938868 77188 2 17257935892989999999 9896288 288 18193276519203513338 9981440 41 18408895044308299249 > 740.49 18.87 10.78 0.92 23.64 21.8 -0.02 -36.33 -3.28 -11.05 0.11 0.3 -0.05 -0.56 > 1599.874 > 409.8 > 2 5 10 $$$$