44263360 -OEChem-03232316553D 65 69 0 1 0 0 0 0 0999 V2000 1.2276 -0.1993 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 4.3923 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 0.1828 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -2.8357 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -2.9810 -0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -3.6088 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 -2.0689 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 0.5366 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 1.8905 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 1.2339 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7808 0.3812 0.3989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9002 2.7314 0.0178 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1824 0.8153 -0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2269 3.1817 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.9793 -0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3969 2.3486 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 0.0119 0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5838 -1.1231 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 3.2586 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 2.2148 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 -1.9252 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -1.4853 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 3.1201 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 0.3716 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7898 -0.6004 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -2.4022 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -0.7608 -0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3928 -2.0064 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -2.0219 -0.7944 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0651 -2.6111 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5825 -0.3132 0.6446 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1429 -1.5389 -0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5403 0.8315 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 1.0742 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 0.5605 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 0.5691 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 3.0849 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 4.2450 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 0.9263 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 2.6219 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 2.6379 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 0.2920 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.4406 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 -1.3557 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 2.0380 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 2.5585 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -1.8004 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -2.9909 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 2.6610 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 4.2069 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 2.8496 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.3828 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9924 1.3797 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7114 -0.3439 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 -0.5623 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 -3.4618 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -1.0133 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -1.8072 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -3.1212 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -0.4959 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -1.2693 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -3.1776 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 -3.1907 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 -2.3057 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 1.2760 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 28 2 0 0 0 0 5 29 1 0 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 32 1 0 0 0 0 7 64 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 44263360 > 0.8 > 1 4 15 13 2 19 17 12 18 14 16 3 8 9 20 7 10 11 6 21 5 > 30 1 -0.56 12 0.06 15 0.28 17 0.14 19 0.45 2 -0.57 20 0.06 21 0.14 22 -0.28 25 0.06 26 -0.14 27 0.56 28 0.49 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.57 5 -0.68 56 0.15 6 -0.68 62 0.4 63 0.4 64 0.4 65 0.5 7 -0.68 8 -0.65 9 -0.57 > 5.8 > 18 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 33 anion 5 10 12 15 19 20 rings 6 10 11 12 13 14 16 rings 6 11 13 17 18 21 22 rings 6 17 22 24 25 26 28 rings 6 3 27 29 30 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 16 > 02A367C000000001 > 87.3423 > 91.584 > 10165383 225 18058727052825541376 10411042 1 18408887343489926845 10693767 8 18126272272660500655 11578080 2 13397258304360557443 11828532 37 17750805548401528467 11963148 33 18410004472868790638 12107183 9 18341065017314898049 12166972 35 17749111088448078415 12202916 173 18261667168610780442 12516196 113 18412545431259908595 12623949 98 17917160407515887550 13004483 165 18410568466329751786 13402501 40 18411136939426571043 1361 2 18338237179975175802 13782708 43 17988085465991110990 13811026 1 18410567366633254279 140371 6 18336559294791781145 14068700 675 18412266142442819561 14394314 77 18335139740051058601 1454969 45 18337677533205143404 14840074 17 17989203767477879711 14866123 147 18267875978498691929 15082195 135 18115606910758881844 15274700 208 16986865986372301752 15320467 1 18410295856414349775 15361156 5 18117017497929786228 15927050 60 17404023012474053764 17492 89 18267304240572866086 18393751 57 18126264558735096384 18608769 82 18340207393760211582 19315092 285 17272850064294148363 20567600 70 18335700593728032443 20642791 13 18410859828474139217 21197605 99 18412543241280638466 21703447 108 18337666396339543034 23559900 14 18196085535309929528 24771293 8 18342741848685373713 24771750 20 17610074729639592941 3004659 81 18040438797624660254 3103668 31 17969779684416527341 335352 9 18408604743806973269 3383291 50 18113625616518294851 4280585 95 18334571326761826497 444735 79 18411130356074850738 4461854 278 18058460957225443063 463206 1 18340208613046114095 5104073 3 18270676447003375136 5265222 85 17040079208808656608 6004065 56 18266739258904878043 613672 6 18261120698188131667 9709674 26 18125160425121135662 9962374 69 18196647622376494059 > 626.3 16.16 4.69 0.94 0.49 1.87 -0.1 -13.34 -2.21 -0.22 1.08 -0.43 0.2 0.68 > 1350.843 > 338.3 > 2 5 10 $$$$