@MOLECULE DB02112 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8296 -1.9642 0.4080 O.3 1 noname -0.2711 2 C1 -1.8627 -1.0437 0.7583 C.2 1 noname 0.0139 3 C2 -3.8683 -1.3829 -0.4594 C.3 1 noname 0.0667 4 C3 -0.7213 -0.9377 -0.0958 C.2 1 noname -0.0037 5 C4 -2.0724 -0.1501 1.8514 C.2 1 noname -0.0144 6 C5 -5.1032 -2.3475 -0.5451 C.3 1 noname -0.0129 7 C6 -3.3308 -0.8584 -1.8433 C.3 1 noname -0.0129 8 C7 0.1199 0.1871 0.0650 C.2 1 noname -0.0688 9 C8 -1.2041 0.9467 2.0768 C.2 1 noname -0.0246 10 C9 -5.7217 -2.5543 -1.9789 C.3 1 noname 0.0066 11 C10 -3.3474 -1.9783 -2.9116 C.3 1 noname 0.0066 12 N1 1.1832 0.6231 -0.6718 N.3 1 noname -0.0578 13 C11 -0.1306 1.0787 1.1513 C.2 1 noname -0.0280 14 N2 -4.7341 -2.5092 -3.1124 N.3 1 noname -0.1251 15 C12 1.7158 1.6895 -0.0234 C.2 1 noname -0.0818 16 C13 1.6565 0.0528 -1.9183 C.3 1 noname -0.0197 17 C14 0.9017 2.0085 1.1039 C.2 1 noname -0.0277 18 C15 -4.6725 -3.6859 -3.6849 C.2 1 noname -0.0783 19 C16 2.8997 2.4524 -0.2861 C.2 1 noname -0.0508 20 C17 0.9836 0.7045 -3.0381 C.2 1 noname -0.0434 21 C18 1.1941 3.0805 1.9952 C.2 1 noname -0.0462 22 N3 -4.3965 -3.7771 -4.9264 N.2 1 noname -0.2812 23 C19 -4.9148 -4.8680 -2.9176 C.3 1 noname -0.0122 24 C20 3.2085 3.5222 0.6027 C.2 1 noname -0.0527 25 C21 0.2119 -0.0461 -3.9174 C.2 1 noname -0.0435 26 C22 1.1146 2.0756 -3.2250 C.2 1 noname -0.0537 27 C23 2.3699 3.8315 1.7169 C.2 1 noname -0.0555 28 C24 -0.4288 0.5744 -4.9835 C.2 1 noname -0.0319 29 C25 0.4740 2.6961 -4.2912 C.2 1 noname -0.0450 30 C26 -0.2977 1.9455 -5.1704 C.2 1 noname -0.0436 31 C27 -1.2005 -0.1763 -5.8628 C.2 1 noname -0.0226 32 C28 -0.9383 2.5660 -6.2366 C.2 1 noname -0.0394 33 C29 -1.8411 0.4442 -6.9290 C.2 1 noname -0.0207 34 C30 -1.7100 1.8153 -7.1158 C.2 1 noname -0.0320 35 C31 -2.5962 -0.2902 -7.7892 C.2 1 noname -0.0761 36 N4 -3.1838 0.2789 -8.7672 N.2 1 noname -0.2745 37 N5 -2.7197 -1.5824 -7.6131 N.3 1 noname -0.1373 38 H1 -4.1696 -0.4806 0.0727 H 1 noname 0.0609 39 H2 -0.4986 -1.6936 -0.8489 H 1 noname 0.0670 40 H3 -2.9125 -0.3085 2.5277 H 1 noname 0.0650 41 H4 -4.7246 -3.3258 -0.2489 H 1 noname 0.0306 42 H5 -5.8854 -1.8655 0.0412 H 1 noname 0.0306 43 H6 -4.0364 -0.1022 -2.1873 H 1 noname 0.0306 44 H7 -2.2828 -0.5983 -1.6943 H 1 noname 0.0306 45 H8 -1.3518 1.6405 2.9044 H 1 noname 0.0630 46 H9 -6.1196 -3.5689 -2.0003 H 1 noname 0.0436 47 H10 -6.3828 -1.7059 -2.1555 H 1 noname 0.0436 48 H11 -3.0638 -1.5198 -3.8589 H 1 noname 0.0436 49 H12 -2.7653 -2.8088 -2.5123 H 1 noname 0.0436 50 H13 2.7144 0.3037 -1.9950 H 1 noname 0.0523 51 H14 1.3421 -0.9909 -1.9237 H 1 noname 0.0523 52 H15 3.5449 2.2260 -1.1349 H 1 noname 0.0642 53 H16 0.5523 3.3136 2.8448 H 1 noname 0.0629 54 H17 -4.3384 -4.7510 -5.1876 H 1 noname 0.1884 55 H18 -4.8657 -4.6281 -1.8554 H 1 noname 0.0306 56 H19 -5.9036 -5.2597 -3.1562 H 1 noname 0.0306 57 H20 -4.1599 -5.6172 -3.1562 H 1 noname 0.0306 58 H21 4.1051 4.1165 0.4264 H 1 noname 0.0623 59 H22 0.1091 -1.1213 -3.7708 H 1 noname 0.0632 60 H23 1.7198 2.6643 -2.5355 H 1 noname 0.0626 61 H24 2.6341 4.6620 2.3717 H 1 noname 0.0622 62 H25 0.5768 3.7713 -4.4377 H 1 noname 0.0629 63 H26 -1.3033 -1.2515 -5.7163 H 1 noname 0.0636 64 H27 -0.8356 3.6412 -6.3831 H 1 noname 0.0629 65 H28 -2.2124 2.3019 -7.9519 H 1 noname 0.0630 66 H29 -3.5579 -0.4229 -9.3898 H 1 noname 0.1888 67 H30 -3.6380 -1.9974 -7.5452 H 1 noname 0.1257 68 H31 -1.8966 -2.1638 -7.5452 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 8 13 2 13 9 13 1 14 10 14 1 15 11 14 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 15 17 2 22 16 20 1 23 17 21 1 24 18 22 2 25 18 23 1 26 19 24 2 27 20 25 2 28 20 26 1 29 21 27 2 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 1 34 28 31 2 35 29 30 1 36 30 32 2 37 31 33 1 38 32 34 1 39 33 35 1 40 33 34 2 41 35 36 2 42 35 37 1 43 3 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 7 43 1 49 7 44 1 50 9 45 1 51 10 46 1 52 10 47 1 53 11 48 1 54 11 49 1 55 16 50 1 56 16 51 1 57 19 52 1 58 21 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 25 59 1 65 26 60 1 66 27 61 1 67 29 62 1 68 31 63 1 69 32 64 1 70 34 65 1 71 36 66 1 72 37 67 1 73 37 68 1 @SUBSTRUCTURE 1 noname 1