@MOLECULE 35612 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.5367 -3.1277 1.0493 O.3 1 noname -0.3786 2 C1 2.4074 -2.0400 0.0812 C.3 1 noname 0.0599 3 C2 1.7842 -3.0511 2.3044 C.3 1 noname 0.0599 4 C3 0.9179 -1.6724 -0.2094 C.3 1 noname 0.0281 5 C4 0.4052 -2.3307 2.2005 C.3 1 noname 0.0281 6 N1 0.0473 -2.2258 0.8058 N.3 1 noname -0.0868 7 C5 -1.1197 -2.8035 0.4511 C.2 1 noname 0.0586 8 N2 -1.1840 -4.1633 0.3621 N.2 1 noname -0.2544 9 C6 -2.3172 -2.0873 0.2501 C.2 1 noname -0.0128 10 C7 -2.3406 -4.8562 0.1322 C.2 1 noname 0.0760 11 C8 -3.4829 -2.7933 0.0388 C.2 1 noname 0.1134 12 C9 -2.6271 -0.7353 0.2271 C.2 1 noname 0.0341 13 N3 -3.4900 -4.1420 -0.0145 N.2 1 noname -0.2388 14 C10 -2.3660 -6.2734 0.0728 C.2 1 noname -0.0033 15 N4 -4.4657 -1.8971 -0.0829 N.3 1 noname 0.0476 16 N5 -3.9529 -0.7089 0.0056 N.2 1 noname -0.2881 17 C11 -3.5743 -7.0127 -0.1305 C.2 1 noname -0.0572 18 C12 -1.1568 -7.0300 0.2223 C.2 1 noname -0.0122 19 C13 -5.8495 -2.2456 -0.1986 C.3 1 noname -0.0043 20 N6 -4.8441 -6.5968 -0.2963 N.3 1 noname -0.0707 21 C14 -3.5719 -8.4132 -0.1871 C.2 1 noname -0.0261 22 C15 -1.1547 -8.4466 0.1666 C.2 1 noname -0.0415 23 C16 -6.2522 -2.7061 -1.6471 C.3 1 noname -0.0195 24 C17 -6.7760 -1.2048 0.5117 C.3 1 noname -0.0195 25 C18 -5.6359 -7.6748 -0.4570 C.2 1 noname -0.1107 26 C19 -2.3714 -9.1543 -0.0415 C.2 1 noname -0.0255 27 C20 -4.8733 -8.8435 -0.3952 C.2 1 noname -0.0379 28 C21 -7.5579 -2.0840 -2.2217 C.3 1 noname 0.0004 29 C22 -7.3247 -0.1577 -0.4968 C.3 1 noname 0.0004 30 N7 -7.9157 -0.7140 -1.7433 N.3 1 noname -0.2988 31 C23 -7.7427 0.2438 -2.8342 C.3 1 noname 0.0234 32 C24 -8.6116 -0.1251 -3.9480 C.2 1 noname -0.0487 33 C25 -8.6209 0.6433 -5.1063 C.2 1 noname -0.0531 34 C26 -9.4296 -1.2447 -3.8502 C.2 1 noname -0.0531 35 C27 -9.4481 0.2920 -6.1667 C.2 1 noname -0.0595 36 C28 -10.2568 -1.5959 -4.9106 C.2 1 noname -0.0595 37 C29 -10.2660 -0.8275 -6.0688 C.2 1 noname -0.0613 38 H1 2.8660 -1.1779 0.5656 H 1 noname 0.0580 39 H2 2.8304 -2.4352 -0.8423 H 1 noname 0.0580 40 H3 1.5783 -4.0905 2.5602 H 1 noname 0.0580 41 H4 2.4093 -2.4425 2.9578 H 1 noname 0.0580 42 H5 0.8159 -0.5914 -0.1138 H 1 noname 0.0459 43 H6 0.6262 -2.1675 -1.1356 H 1 noname 0.0459 44 H7 -0.3509 -2.9738 2.6508 H 1 noname 0.0459 45 H8 0.5279 -1.3059 2.5508 H 1 noname 0.0459 46 H9 -1.9687 0.1238 0.3557 H 1 noname 0.0865 47 H10 -0.2109 -6.5129 0.3832 H 1 noname 0.0630 48 H11 -5.9027 -3.1501 0.4074 H 1 noname 0.0528 49 H12 -5.1518 -5.6348 -0.2997 H 1 noname 0.1522 50 H13 -0.2180 -8.9915 0.2837 H 1 noname 0.0623 51 H14 -5.4553 -2.3496 -2.2997 H 1 noname 0.0299 52 H15 -6.4557 -3.7741 -1.5687 H 1 noname 0.0299 53 H16 -7.6406 -1.7587 0.8776 H 1 noname 0.0299 54 H17 -6.1455 -0.6549 1.2104 H 1 noname 0.0299 55 H18 -6.7131 -7.6118 -0.6111 H 1 noname 0.0789 56 H19 -2.3835 -10.2432 -0.0885 H 1 noname 0.0629 57 H20 -5.2201 -9.8726 -0.4894 H 1 noname 0.0642 58 H21 -7.3877 -1.9613 -3.2913 H 1 noname 0.0431 59 H22 -8.3731 -2.7155 -1.8685 H 1 noname 0.0431 60 H23 -8.1557 0.3414 0.0017 H 1 noname 0.0431 61 H24 -6.4653 0.4210 -0.8352 H 1 noname 0.0431 62 H25 -8.0953 1.2074 -2.4664 H 1 noname 0.0481 63 H26 -6.7170 0.1374 -3.1873 H 1 noname 0.0481 64 H27 -7.9795 1.5212 -5.1831 H 1 noname 0.0626 65 H28 -9.4223 -1.8472 -2.9419 H 1 noname 0.0626 66 H29 -9.4554 0.8946 -7.0750 H 1 noname 0.0622 67 H30 -10.8982 -2.4739 -4.8338 H 1 noname 0.0622 68 H31 -10.9147 -1.1030 -6.9004 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 17 21 1 24 18 22 2 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 22 26 1 31 23 28 1 32 24 29 1 33 25 27 2 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 2 39 32 34 1 40 33 35 1 41 34 36 2 42 35 37 2 43 36 37 1 44 2 38 1 45 2 39 1 46 3 40 1 47 3 41 1 48 4 42 1 49 4 43 1 50 5 44 1 51 5 45 1 52 12 46 1 53 18 47 1 54 19 48 1 55 20 49 1 56 22 50 1 57 23 51 1 58 23 52 1 59 24 53 1 60 24 54 1 61 25 55 1 62 26 56 1 63 27 57 1 64 28 58 1 65 28 59 1 66 29 60 1 67 29 61 1 68 31 62 1 69 31 63 1 70 33 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 @SUBSTRUCTURE 1 noname 1