56593335 -OEChem-04232412183D 50 52 0 0 0 0 0 0 0999 V2000 5.9690 -0.0182 -0.2662 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -1.3145 -0.9290 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 0.4863 -2.0433 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.7798 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 3.0322 1.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 -1.6351 -0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.0550 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 1.7277 0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 1.1663 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 2.3716 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 1.6099 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 -2.4531 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 2.4053 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 1.1679 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 3.5784 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -1.3417 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -2.6255 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 0.7708 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 0.8864 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 2.2179 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 2.3748 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 3.5799 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -3.3309 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 1.3787 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 2.1022 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -3.6756 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 -4.3813 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -0.0029 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -4.5536 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -2.3560 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 -1.3334 -3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 0.0000 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 1.2612 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 0.2847 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 4.5253 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 0.4117 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 2.7934 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 2.3778 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 4.5195 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -3.2064 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 1.3008 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 2.5752 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -3.8175 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -5.0643 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -5.3700 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -2.6437 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -3.2470 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -1.7405 -4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -0.4319 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -1.0223 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 5 13 2 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 23 2 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 17 26 2 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 56593335 > 1 > 1 41 89 28 57 90 22 98 64 45 99 14 69 21 34 79 33 51 37 87 77 49 24 76 44 19 56 31 11 17 97 67 66 105 54 88 63 107 38 29 78 106 68 91 92 39 61 58 102 50 8 70 9 94 52 83 18 35 10 43 55 104 74 85 65 81 36 80 25 95 53 103 75 73 30 47 62 82 13 32 3 96 23 86 84 6 59 48 100 93 71 20 2 26 101 15 40 16 7 5 27 72 12 4 60 42 46 > 44 1 -0.34 10 0.09 11 0.12 12 0.09 13 0.54 14 -0.15 15 -0.15 16 0.54 17 0.08 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 0.28 32 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.55 8 -0.55 9 0.12 > 9 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 18 19 20 24 25 rings 6 12 17 23 26 27 29 rings 6 9 10 14 15 21 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 035F8BB700000001 > 100.516 > 40.598 > 10190108 129 18408326606230919625 107951 10 18409446955947849815 1100329 8 17976818684041173378 11421498 54 17105956404978056636 11578080 2 17464242843531158565 12047536 79 16169797068458911075 12422481 6 18054249862567023651 12553582 1 17329707033809107144 12788726 201 17753052983841800472 13402501 40 18272655670532635917 13785724 45 17542525163493545091 13941206 138 18188776037262820571 14251757 5 18263938789850724428 14363568 33 17187305984630200344 14725015 67 18339912831374669371 15351339 4 18194958543874745874 15927050 60 18340194186835873181 16719943 64 18335977589006387274 17627616 140 18119529830143844090 21133410 230 18045532822364972427 22113638 7 15744726297544097296 23559900 14 18272642451014475264 3298306 158 18197204871926742165 3380486 145 17414147229241816624 4058900 60 18119819001554268701 508706 21 18338515343252506666 5265222 85 18335710446214821508 57124632 79 17900254200688979781 59755656 215 18338505362624503277 70634741 139 18338251461495900020 9981440 41 18187933816030739347 > 588.57 8.87 6.24 2.1 8.88 5 1.04 -6.44 2.25 -5.82 -2.93 1.06 0.97 2.61 > 1275.383 > 321.9 > 2 5 10 $$$$