634060 -OEChem-04232419033D 49 52 0 0 0 0 0 0 0999 V2000 1.5329 2.2652 -0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -1.7480 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 -0.8085 -2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -3.2583 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 0.0060 -0.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 -0.2417 -0.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -2.1435 0.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 -0.3257 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.9731 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 0.0510 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 0.3980 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -0.9453 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 1.3400 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 0.3256 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 1.4847 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 0.4409 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.8258 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -0.3071 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2535 2.6849 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 0.5928 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 0.2784 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 2.8342 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 1.7895 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -3.2207 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 1.6112 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 -0.5059 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -4.3970 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2824 2.1655 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 0.0484 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8269 1.3841 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.5979 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -1.0020 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -1.0654 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -1.9886 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.8099 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 0.7111 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -2.1316 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 3.5150 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -0.2075 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 3.7657 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 1.9066 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 2.2279 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -1.5475 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5777 3.2055 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8715 -0.5599 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -5.3171 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -4.2685 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -4.4817 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 1.8157 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 49 1 0 0 0 0 M END > 634060 > 0.8 > 1 12 8 6 7 9 2 5 11 3 10 4 > 42 1 -0.57 10 0.11 11 -0.05 12 0.12 13 0.47 14 -0.04 15 0.09 16 0.09 17 0.47 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 6 -0.47 7 -0.54 8 0.37 9 0.3 > 5.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 10 12 13 15 16 17 rings 6 15 16 19 20 22 23 rings 6 21 25 26 28 29 30 rings 6 5 6 8 9 11 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0009ACCC00000001 > 124.1742 > 50.769 > 10411042 1 17832702367074993754 10554248 39 17773307930126586685 10674148 151 18060143163704164420 10906281 52 18335991929875671508 11135926 11 18409439285147048998 11421498 54 18202283576148522065 1200032 147 17345775022455851643 12035758 1 16950279645803658104 12166972 35 10953460738871538239 12236239 1 18201996659865140468 12539765 74 17988652943214569844 12596602 18 18334297557109634233 12788726 201 17274548629048838897 13631057 29 18056752359685326495 13782708 43 15574980737895193664 14790565 3 18338794632259753356 14849402 71 18190466149760021852 15183329 4 18059852891822321013 15238133 3 17704064097232090818 15475509 35 15936956441754754264 1577012 14 18201435913330396164 17913733 40 18409458006962038715 19319366 153 18343579625132978874 19377110 9 18341331171810700671 20511986 3 17917698081502063185 20739085 24 18187647981546386540 21033648 29 18268705190196083192 21421861 104 18268144266849780042 21424621 283 18200590427606814792 21623969 137 18040719181600426713 22122407 14 18341344378376921745 2303208 19 16515397439483524033 23081809 10 18202273719414874437 24771293 8 18197768007418955640 25222932 49 16515678991637686907 312425 54 17385729071880997545 3178227 256 18261107427614769842 335352 9 18334568084826441644 3411729 13 18343306933353806599 3663271 9 18335143103052552185 38695281 34 18410569613033363382 397830 11 18114471110920811993 4093350 32 18060140930041393878 4144715 1 18189348879333280121 4340502 62 18334019401504300370 5104073 3 18186795919778981875 5758199 1 18411136982851082056 7226269 152 17131837573277598665 8272917 22 18411700950321212990 > 578.97 16.88 3.53 1.43 15.19 3.31 -0.28 -12.62 5.95 -4.16 0.13 1.75 0.33 -1.51 > 1275.519 > 307.6 > 2 5 10 $$$$