70251035 -OEChem-05032416453D 90 95 0 1 0 0 0 0 0999 V2000 3.6724 3.6658 0.9328 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 2.3745 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 2.1132 -0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -1.5934 -2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 0.1361 -2.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 1.2401 -3.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -0.3475 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -4.3472 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 4.5924 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 4.4360 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 3.3770 2.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 -1.8022 1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0430 -4.3085 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 0.5550 2.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8110 1.1355 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9720 -1.4850 -0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 1.1923 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7305 1.5740 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9104 0.4365 -0.8670 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8035 -0.0187 -0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5695 0.9028 -1.2892 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2891 1.5363 -0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7012 -0.2076 -2.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2269 -0.0895 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -1.2600 0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9532 2.2392 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.7704 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 2.6722 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -0.3057 -1.8141 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1276 -0.7152 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 0.4676 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 0.1196 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 1.9488 -2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -1.3428 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -0.7302 0.5031 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3951 -2.3958 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -3.4914 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -2.5763 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -0.4860 1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0665 -3.8229 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 0.5610 1.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7011 0.2423 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0218 -2.1658 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2071 -1.1969 0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4774 -3.6000 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 2.3386 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -0.3383 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 0.2168 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -0.9149 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 0.8324 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -1.7012 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 3.0980 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 1.5092 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 1.2537 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 0.9444 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 3.5159 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 3.0749 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 -0.8324 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -1.1969 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -0.8555 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.9446 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 0.0772 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 -0.7278 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 1.0140 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 0.1980 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 2.6836 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 2.4996 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.8648 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -2.0954 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -1.5173 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 2.5105 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -1.9619 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 -0.6474 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -4.0560 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -3.1416 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 1.8918 -4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 -1.9549 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -0.3199 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 5.4169 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 5.2480 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 1.5670 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 0.3947 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -2.1672 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8765 -1.2942 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 0.8232 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0330 -3.6718 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -4.2637 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 -3.9704 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4610 2.0407 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 -1.4312 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 3 71 1 0 0 0 0 4 23 1 0 0 0 0 4 72 1 0 0 0 0 5 29 1 0 0 0 0 5 73 1 0 0 0 0 6 33 1 0 0 0 0 6 76 1 0 0 0 0 7 35 1 0 0 0 0 7 39 1 0 0 0 0 8 37 1 0 0 0 0 8 40 1 0 0 0 0 9 79 1 0 0 0 0 10 80 1 0 0 0 0 12 39 1 0 0 0 0 12 43 1 0 0 0 0 13 40 2 0 0 0 0 14 41 1 0 0 0 0 14 85 1 0 0 0 0 15 42 1 0 0 0 0 15 89 1 0 0 0 0 16 44 1 0 0 0 0 16 90 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 21 33 1 0 0 0 0 22 28 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 36 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 41 1 0 0 0 0 39 78 1 0 0 0 0 41 42 1 0 0 0 0 41 81 1 0 0 0 0 42 44 1 0 0 0 0 42 82 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 83 1 0 0 0 0 44 84 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 70251035 > 1.2 > 1 5 9 7 12 3 2 6 8 4 11 10 > 42 1 1.51 10 -0.77 11 -0.7 12 -0.56 13 -0.57 14 -0.68 15 -0.68 16 -0.68 17 0.28 2 -0.55 22 0.28 23 0.28 25 0.14 29 0.28 3 -0.68 33 0.28 35 0.28 36 -0.28 37 0.42 38 -0.14 39 0.56 4 -0.68 40 0.71 41 0.28 42 0.28 43 0.28 44 0.28 5 -0.68 6 -0.68 7 -0.56 71 0.4 72 0.4 73 0.4 76 0.4 77 0.15 79 0.5 8 -0.43 80 0.5 85 0.4 89 0.4 9 -0.77 90 0.4 > 9.8 > 27 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 4 1 9 10 11 anion 5 17 20 25 27 30 rings 5 8 36 37 38 40 rings 6 12 39 41 42 43 44 rings 6 17 18 19 20 23 24 rings 6 18 19 21 22 26 28 rings 6 21 22 29 31 34 35 rings > 45 > 15 > 0 > 0 > 0 > 0 > 1 > 1 > 042FF21B00000001 > 156.2345 > 137.474 > 11135609 12 18336256861092182066 11135609 187 8358246047567806743 11135926 11 18267571572401645124 11331351 85 18041006107434345253 11505856 67 14202794529983033527 117089 54 18125729985082921390 12128747 34 18267022937521175601 12422481 6 16988565667448547173 12633046 712 18263918844160135684 13533116 47 18335424568764029570 13636023 51 18339361975753455712 13673619 4 18114748110172653030 13782708 43 18187645765100538399 13947947 140 17971757666542172562 14068700 675 18042407937325136634 14118638 360 18128542755275292769 14725015 67 18187921721192441394 15064986 96 17775287136623346942 15183329 4 15213295366184239823 15840311 113 18334575746826817897 15911013 46 18261116266087759330 18393751 57 17905314475592324640 19319366 153 17984982845993666544 20505436 4 17630324375491149404 21130935 74 18337394937447930971 21814621 53 18187372039020089145 21987483 16 18198339757686221203 22223350 30 18115884047291979699 2260408 40 18188487003307193101 22889206 1 18199466752286874490 23559900 14 17822584884065474539 23569943 247 18114743712300839971 27425 322 17836370715679880452 32027 91 18408887326257700267 4112364 45 15338537415009397394 474113 269 18341604872865405655 50009960 94 18336251418641579171 5104073 3 18129677391150695579 57816373 69 18410293575422452687 77296 10 18267870656844230163 86090 222 17822008688206670626 9555976 147 17632588128425686107 9962374 69 18340194250290282882 > 841.89 18.33 5.05 2.21 28.21 0.64 -1.19 15.5 7.17 -10.2 1.85 -0.04 -0.66 0.37 > 1799.169 > 469.4 > 2 5 10 $$$$