@MOLECULE 50314366 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.0033 -1.4173 -0.1776 O.2 1 noname -0.2789 2 C1 1.3853 -0.3381 -0.3034 C.2 1 noname 0.1111 3 C2 0.1745 0.1475 0.3424 C.2 1 noname 0.0421 4 C3 1.6525 0.8162 -1.1367 C.2 1 noname 0.0604 5 C4 -0.5747 -0.4147 1.4185 C.2 1 noname 0.0474 6 C5 -0.1915 1.3650 -0.2650 C.2 1 noname 0.0508 7 O2 0.6603 1.7160 -1.2510 O.3 1 noname -0.1827 8 C6 2.8390 0.9881 -1.7432 C.2 1 noname 0.0302 9 O3 -0.2212 -1.5822 1.9970 O.3 1 noname -0.2765 10 C7 -1.7203 0.3243 1.8521 C.2 1 noname -0.0267 11 C8 -1.3334 2.1075 0.1548 C.2 1 noname -0.0239 12 C9 3.3091 2.0578 -2.4982 C.2 1 noname -0.0168 13 C10 -2.0924 1.5590 1.2328 C.2 1 noname -0.0231 14 C11 4.4477 2.1042 -3.3209 C.2 1 noname -0.0337 15 C12 2.7761 3.3577 -2.5563 C.2 1 noname -0.0980 16 C13 5.4001 1.1376 -3.7613 C.2 1 noname -0.0062 17 C14 4.5639 3.4245 -3.7696 C.2 1 noname 0.0770 18 N1 3.5361 4.1596 -3.3141 N.3 1 noname -0.0242 19 N2 5.2421 -0.2051 -3.4633 N.3 1 noname -0.1279 20 C15 6.4810 1.5710 -4.5871 C.2 1 noname -0.0626 21 N3 5.6063 3.8070 -4.5636 N.2 1 noname -0.2869 22 C16 3.3005 5.5234 -3.5837 C.3 1 noname -0.0597 23 C17 4.0302 -0.8889 -3.9142 C.3 1 noname 0.0038 24 C18 6.3021 -0.9480 -2.8065 C.3 1 noname 0.0038 25 C19 6.5735 2.9379 -4.9784 C.2 1 noname -0.0081 26 C20 4.1822 -2.4118 -4.2233 C.3 1 noname -0.0288 27 C21 6.7552 -2.1525 -3.6962 C.3 1 noname -0.0288 28 C22 5.6517 -2.7743 -4.6109 C.3 1 noname 0.0353 29 C23 5.7846 -4.3148 -4.6920 C.2 1 noname 0.0442 30 O4 4.8851 -5.0295 -4.1993 O.2 1 noname -0.2941 31 N4 6.9573 -4.9696 -5.3424 N.3 1 noname -0.0674 32 C24 7.5126 -6.2192 -4.7205 C.3 1 noname 0.0186 33 C25 7.4543 -4.4082 -6.6458 C.3 1 noname 0.0186 34 C26 8.3496 -7.0928 -5.7020 C.3 1 noname 0.0113 35 C27 8.0538 -5.5186 -7.5611 C.3 1 noname 0.0113 36 N5 8.9982 -6.2983 -6.7570 N.3 1 noname -0.3037 37 C28 9.7673 -7.1833 -7.6304 C.3 1 noname -0.0132 38 H1 3.5132 0.1431 -1.6034 H 1 noname 0.0658 39 H2 -0.2498 -1.4877 2.9519 H 1 noname 0.2182 40 H3 -2.3236 -0.0623 2.6734 H 1 noname 0.0650 41 H4 -1.6120 3.0463 -0.3238 H 1 noname 0.0650 42 H5 -2.9729 2.0932 1.5899 H 1 noname 0.0624 43 H6 1.8681 3.7074 -2.0649 H 1 noname 0.0798 44 H7 7.2359 0.8581 -4.9188 H 1 noname 0.0655 45 H8 3.2063 6.0685 -2.6445 H 1 noname 0.0436 46 H9 4.1335 5.9295 -4.1575 H 1 noname 0.0436 47 H10 2.3795 5.6265 -4.1575 H 1 noname 0.0436 48 H11 3.3495 -0.8080 -3.0667 H 1 noname 0.0435 49 H12 3.7861 -0.4009 -4.8578 H 1 noname 0.0435 50 H13 7.1378 -0.2520 -2.7345 H 1 noname 0.0435 51 H14 5.8500 -1.3523 -1.9008 H 1 noname 0.0435 52 H15 7.3860 3.3197 -5.5965 H 1 noname 0.0840 53 H16 3.9724 -2.9361 -3.2910 H 1 noname 0.0287 54 H17 3.5747 -2.6071 -5.1070 H 1 noname 0.0287 55 H18 7.5008 -1.7447 -4.3788 H 1 noname 0.0287 56 H19 7.0304 -2.9422 -2.9972 H 1 noname 0.0287 57 H20 5.8384 -2.3292 -5.5882 H 1 noname 0.0398 58 H21 8.2013 -5.8719 -3.9502 H 1 noname 0.0449 59 H22 6.6403 -6.8117 -4.4447 H 1 noname 0.0449 60 H23 6.5718 -4.0197 -7.1539 H 1 noname 0.0449 61 H24 8.2720 -3.7368 -6.3837 H 1 noname 0.0449 62 H25 9.1701 -7.5239 -5.1285 H 1 noname 0.0443 63 H26 7.6512 -7.7437 -6.2280 H 1 noname 0.0443 64 H27 7.2512 -6.2040 -7.8339 H 1 noname 0.0443 65 H28 8.6455 -5.0353 -8.3385 H 1 noname 0.0443 66 H29 10.3610 -7.8666 -7.0233 H 1 noname 0.0394 67 H30 9.0852 -7.7553 -8.2595 H 1 noname 0.0394 68 H31 10.4288 -6.5878 -8.2595 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 36 37 1 43 8 38 1 44 9 39 1 45 10 40 1 46 11 41 1 47 13 42 1 48 15 43 1 49 20 44 1 50 22 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 27 55 1 61 27 56 1 62 28 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 69 35 64 1 70 35 65 1 71 37 66 1 72 37 67 1 73 37 68 1 @SUBSTRUCTURE 1 noname 1