@MOLECULE 245542 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5350 0.5487 4.4635 O.2 1 noname -0.2510 2 C1 -3.3021 0.7539 4.4489 C.2 1 noname 0.1303 3 N1 -2.3614 -0.1923 4.6907 N.3 1 noname -0.1045 4 N2 -2.7287 1.9438 4.1910 N.3 1 noname -0.1055 5 C2 -1.1555 0.4175 4.5627 C.2 1 noname 0.0296 6 C3 -2.5766 -1.5850 5.0175 C.3 1 noname 0.0261 7 C4 -1.4126 1.7617 4.2864 C.2 1 noname 0.0324 8 C5 -3.3919 3.1486 3.8803 C.3 1 noname 0.0008 9 C6 0.1835 -0.0137 4.6446 C.2 1 noname 0.0152 10 C7 -3.6769 -2.3712 4.2862 C.3 1 noname -0.0101 11 C8 -2.7943 -1.9263 6.4982 C.3 1 noname -0.0340 12 C9 -0.3842 2.7149 4.1584 C.2 1 noname 0.0271 13 C10 1.2229 0.9789 4.5466 C.2 1 noname 0.0415 14 C11 0.5626 -1.3579 4.7774 C.2 1 noname -0.0108 15 C12 -3.7125 -3.7011 5.0434 C.3 1 noname 0.0588 16 C13 -3.2694 -3.3882 6.4820 C.3 1 noname -0.0252 17 N3 0.8826 2.2692 4.3176 N.2 1 noname -0.2398 18 C14 2.6087 0.7121 4.6372 C.2 1 noname -0.0078 19 C15 1.9536 -1.6956 4.8438 C.2 1 noname -0.0326 20 O2 -2.7984 -4.6181 4.4513 O.3 1 noname -0.3812 21 C16 2.9470 -0.6476 4.7965 C.2 1 noname -0.0274 22 C17 2.3561 -3.0778 4.9382 C.2 1 noname -0.0208 23 C18 -2.8373 -5.8486 5.1590 C.3 1 noname 0.0359 24 C19 1.5438 -4.0495 5.6218 C.2 1 noname 0.0165 25 C20 3.5848 -3.5640 4.3553 C.2 1 noname -0.0199 26 N4 1.9648 -5.3481 5.6734 N.2 1 noname -0.2232 27 C21 4.0357 -4.9004 4.4274 C.2 1 noname 0.0074 28 C22 3.1501 -5.7746 5.1172 C.2 1 noname 0.0575 29 O3 3.4861 -7.0771 5.2313 O.3 1 noname -0.2422 30 C23 4.2381 -7.2696 6.4204 C.3 1 noname 0.0563 31 C24 4.6189 -8.7458 6.5497 C.3 1 noname -0.0162 32 C25 5.4291 -8.9531 7.8309 C.3 1 noname -0.0002 33 N5 5.7930 -10.3637 7.9544 N.3 1 noname -0.3092 34 C26 6.5672 -10.5619 9.1787 C.3 1 noname -0.0136 35 C27 4.5793 -11.1771 8.0084 C.3 1 noname -0.0136 36 H1 -1.5836 -1.8238 4.6368 H 1 noname 0.0477 37 H2 -3.6720 3.6575 4.8027 H 1 noname 0.0404 38 H3 -2.7286 3.7891 3.2990 H 1 noname 0.0404 39 H4 -4.2879 2.9308 3.2990 H 1 noname 0.0404 40 H5 -4.6264 -1.8622 4.4523 H 1 noname 0.0309 41 H6 -3.3354 -2.5697 3.2703 H 1 noname 0.0309 42 H7 -1.8246 -1.8945 6.9948 H 1 noname 0.0284 43 H8 -3.6155 -1.3110 6.8661 H 1 noname 0.0284 44 H9 -0.5636 3.7680 3.9421 H 1 noname 0.0857 45 H10 -0.2093 -2.1258 4.8282 H 1 noname 0.0636 46 H11 -4.6776 -4.2040 4.9814 H 1 noname 0.0603 47 H12 -2.4027 -4.0130 6.6974 H 1 noname 0.0293 48 H13 -4.1552 -3.4481 7.1143 H 1 noname 0.0293 49 H14 3.3621 1.4982 4.5877 H 1 noname 0.0645 50 H15 4.0048 -0.8952 4.8856 H 1 noname 0.0629 51 H16 -2.8310 -5.6516 6.2310 H 1 noname 0.0529 52 H17 -3.7448 -6.3913 4.8945 H 1 noname 0.0529 53 H18 -1.9657 -6.4475 4.8945 H 1 noname 0.0529 54 H19 0.5997 -3.7994 6.1057 H 1 noname 0.0846 55 H20 4.2245 -2.8648 3.8168 H 1 noname 0.0631 56 H21 4.9797 -5.2269 3.9911 H 1 noname 0.0667 57 H22 5.1542 -6.6955 6.2812 H 1 noname 0.0573 58 H23 3.5593 -7.0232 7.2368 H 1 noname 0.0573 59 H24 3.6889 -9.3010 6.6722 H 1 noname 0.0303 60 H25 5.2838 -8.9734 5.7165 H 1 noname 0.0303 61 H26 6.3674 -8.4099 7.7181 H 1 noname 0.0431 62 H27 4.7725 -8.7375 8.6737 H 1 noname 0.0431 63 H28 6.6852 -11.6293 9.3652 H 1 noname 0.0394 64 H29 7.5490 -10.1020 9.0660 H 1 noname 0.0394 65 H30 6.0447 -10.1020 10.0175 H 1 noname 0.0394 66 H31 4.3092 -11.3582 9.0487 H 1 noname 0.0394 67 H32 3.7665 -10.6505 7.5083 H 1 noname 0.0394 68 H33 4.7575 -12.1291 7.5083 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 15 16 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 6 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 14 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 18 49 1 54 21 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1