53377428 -OEChem-04192419013D 56 59 0 0 0 0 0 0 0999 V2000 1.2222 -3.1729 0.7006 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 2.2537 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6564 -1.5037 -0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 3.0941 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 1.2330 -0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1252 0.0036 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1503 1.1799 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -0.8193 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -1.0545 0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 -2.3140 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 -1.2551 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 -1.5610 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 -0.2358 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -2.0503 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 0.6299 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -1.1862 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7771 1.2206 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 0.1444 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -1.6609 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9985 2.3369 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -2.9731 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -1.5082 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9048 3.2747 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 0.2529 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 0.4418 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 1.6943 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -0.6328 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 -0.4551 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 1.8720 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3870 0.7975 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0609 -1.2514 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 3.2051 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 -2.6595 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 -3.1677 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2595 -1.0793 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 -1.5529 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -3.0824 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 1.6634 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 0.8254 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5880 0.3229 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0249 1.9758 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7094 2.8584 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -3.8112 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5750 4.1291 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1859 2.7629 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8873 3.6578 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -1.7739 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 2.5402 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 -1.6139 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4578 0.9351 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5552 -2.1951 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4237 -0.9617 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3393 -0.5306 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7539 4.2440 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 3.0127 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9828 2.5810 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 40 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 53377428 > 1 > 1 47 50 4 45 51 10 22 31 43 28 25 13 41 21 44 27 37 11 55 14 52 9 38 16 46 39 29 40 49 42 23 32 54 24 15 48 8 53 35 36 19 12 20 34 30 17 7 6 26 18 5 33 2 3 > 40 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 0.05 17 0.69 18 -0.15 19 0.17 2 -0.57 20 0.3 21 -0.11 22 0.44 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.28 32 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 43 0.15 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.48 7 -0.73 8 -0.57 9 -0.49 > 9.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 5 1 8 19 21 22 rings 5 6 10 11 12 13 rings 6 12 13 14 15 16 18 rings 6 25 26 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032E799400000001 > 102.4485 > 50.834 > 10 15 17894633613754874057 10280341 67 18341598348077087569 10669705 176 18342177760866318591 10835480 77 18268994366502205648 11315181 36 17774728645009320683 11421887 21 18272377438283549616 11421887 45 18339628044636496617 12013929 29 17762612894766820765 12082328 90 18271523191137297143 12539765 74 18343590642030354006 13248334 5 18193274083509222219 13740195 50 18334864948681679843 14117953 113 18261397719341622828 14394314 77 18408323285541191773 15183329 4 18411704288265377474 15289351 153 18341329985824759824 15392192 104 14707216508778843202 15439362 3 18410856516780937255 1577012 14 18334570235714007195 16989713 51 17201910647933834591 16994733 274 18113897152845158209 19611394 137 17896896545865971523 20105231 36 11098120151861926216 20505436 4 18334008372678027507 20721686 124 18130229259968369598 21298829 104 18407760343939925597 21585482 111 18116149974967074709 21792934 111 18273490171091053192 23524908 199 17988365845798523726 23559900 14 18128251388345139386 24771293 8 18261391195254489221 335352 9 18410017646466716134 3633792 109 18341898489756541714 3918712 181 18411693305417206664 4073 2 18116717516519882762 44280117 145 18268428126119156263 4516262 110 18260821563344817791 5080951 261 16081090425003441427 5385378 56 17967529043737486026 5758199 1 18186238437593604723 5937810 71 18060427902613472737 636775 72 18337952406242535849 6698420 124 18187085065778877274 99344 41 18411699902613066694 9980921 7 17968089804217273381 > 618.99 32.04 3.73 0.8 4.15 1.18 -0.04 26.95 -5.86 -1.15 0.22 -0.13 -0.04 1.34 > 1328.392 > 346 > 2 5 10 $$$$