@MOLECULE 50308156 79 83 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7902 1.1451 -12.5296 O.2 1 noname -0.2544 2 C1 -2.8625 1.9825 -12.5043 C.2 1 noname 0.1202 3 N1 -2.0948 2.0991 -11.4122 N.3 1 noname -0.1234 4 N2 -2.6357 2.7635 -13.5693 N.3 1 noname -0.1233 5 C2 -2.3216 1.3181 -10.3473 C.2 1 noname -0.0025 6 C3 -3.4034 2.6469 -14.6614 C.2 1 noname -0.0053 7 C4 -3.6614 0.8766 -10.1011 C.2 1 noname -0.0216 8 C5 -1.2124 0.9673 -9.5133 C.2 1 noname -0.0216 9 C6 -3.1681 3.4571 -15.7661 C.2 1 noname -0.0198 10 C7 -4.4350 1.7157 -14.6895 C.2 1 noname -0.0198 11 C8 -3.8966 0.0428 -8.9666 C.2 1 noname -0.0110 12 C9 -1.4589 0.1354 -8.3847 C.2 1 noname -0.0110 13 C10 -3.9644 3.3361 -16.8989 C.2 1 noname -0.0099 14 C11 -5.2313 1.5947 -15.8223 C.2 1 noname -0.0099 15 C12 -2.7928 -0.3317 -8.1099 C.2 1 noname -0.0178 16 C13 -4.9961 2.4049 -16.9270 C.2 1 noname -0.0110 17 C14 -2.9944 -1.1673 -6.9819 C.2 1 noname 0.0802 18 C15 -5.7924 2.2839 -18.0598 C.2 1 noname 0.0106 19 N3 -1.9851 -1.5218 -6.1497 N.2 1 noname -0.2427 20 N4 -4.2311 -1.6281 -6.6768 N.2 1 noname -0.2427 21 O2 -6.7201 1.4466 -18.0852 O.2 1 noname -0.2964 22 N5 -5.5656 3.0650 -19.1248 N.3 1 noname -0.0772 23 C16 -2.1667 -2.2977 -5.0509 C.2 1 noname 0.0970 24 C17 -4.4856 -2.4027 -5.5871 C.2 1 noname 0.0970 25 C18 -6.3734 2.9423 -20.2739 C.3 1 noname 0.0158 26 N6 -3.4301 -2.7528 -4.7824 N.2 1 noname -0.2297 27 N7 -1.0578 -2.5670 -4.2936 N.3 1 noname -0.0538 28 N8 -5.8056 -2.7708 -5.3771 N.3 1 noname -0.0538 29 C19 -5.9065 3.9412 -21.3346 C.3 1 noname 0.0106 30 C20 -0.6775 -3.9369 -4.0157 C.3 1 noname 0.0296 31 C21 -0.1647 -1.4771 -3.9604 C.3 1 noname 0.0296 32 C22 -6.1991 -4.1585 -5.1932 C.3 1 noname 0.0296 33 C23 -6.8503 -1.7650 -5.4890 C.3 1 noname 0.0296 34 N9 -6.7441 3.8140 -22.5261 N.3 1 noname -0.3080 35 C24 0.8420 -4.1818 -4.3151 C.3 1 noname 0.0600 36 C25 1.1728 -1.7019 -4.7366 C.3 1 noname 0.0600 37 C26 -7.4625 -4.5646 -6.0360 C.3 1 noname 0.0600 38 C27 -7.7833 -2.0967 -6.6955 C.3 1 noname 0.0600 39 C28 -6.2979 4.7685 -23.5396 C.3 1 noname -0.0136 40 C29 -6.6358 2.4553 -23.0551 C.3 1 noname -0.0136 41 O3 1.4639 -3.0987 -5.0795 O.3 1 noname -0.3786 42 O4 -7.9565 -3.5379 -6.9584 O.3 1 noname -0.3786 43 H1 -1.3452 2.7757 -11.3918 H 1 noname 0.1385 44 H2 -1.8861 3.4401 -13.5488 H 1 noname 0.1385 45 H3 -4.4801 1.1673 -10.7595 H 1 noname 0.0639 46 H4 -0.2061 1.3245 -9.7321 H 1 noname 0.0639 47 H5 -2.3591 4.1872 -15.7440 H 1 noname 0.0639 48 H6 -4.6195 1.0804 -13.8232 H 1 noname 0.0639 49 H7 -4.9083 -0.3043 -8.7567 H 1 noname 0.0630 50 H8 -0.6299 -0.1427 -7.7339 H 1 noname 0.0630 51 H9 -3.7799 3.9714 -17.7652 H 1 noname 0.0631 52 H10 -6.0403 0.8646 -15.8444 H 1 noname 0.0631 53 H11 -4.8063 3.7282 -19.0630 H 1 noname 0.1313 54 H12 -6.1888 1.9361 -20.6502 H 1 noname 0.0446 55 H13 -7.3751 3.2294 -19.9544 H 1 noname 0.0446 56 H14 -6.0883 4.9430 -20.9454 H 1 noname 0.0443 57 H15 -4.9019 3.6497 -21.6413 H 1 noname 0.0443 58 H16 -0.8288 -4.0577 -2.9431 H 1 noname 0.0459 59 H17 -1.2559 -4.5364 -4.7187 H 1 noname 0.0459 60 H18 -0.6388 -0.5748 -4.3467 H 1 noname 0.0459 61 H19 0.0368 -1.5728 -2.8935 H 1 noname 0.0459 62 H20 -5.3549 -4.7333 -5.5738 H 1 noname 0.0459 63 H21 -6.4742 -4.2260 -4.1406 H 1 noname 0.0459 64 H22 -7.4388 -1.8555 -4.5760 H 1 noname 0.0459 65 H23 -6.3320 -0.8326 -5.7131 H 1 noname 0.0459 66 H24 1.3642 -4.1789 -3.3583 H 1 noname 0.0580 67 H25 0.9062 -5.0521 -4.9683 H 1 noname 0.0580 68 H26 1.0653 -1.2043 -5.7004 H 1 noname 0.0580 69 H27 1.9802 -1.4157 -4.0626 H 1 noname 0.0580 70 H28 -7.1583 -5.3835 -6.6880 H 1 noname 0.0580 71 H29 -8.2818 -4.7049 -5.3309 H 1 noname 0.0580 72 H30 -8.7798 -1.7450 -6.4284 H 1 noname 0.0580 73 H31 -7.2909 -1.7123 -7.5888 H 1 noname 0.0580 74 H32 -5.8854 5.6511 -23.0509 H 1 noname 0.0394 75 H33 -5.5316 4.3062 -24.1618 H 1 noname 0.0394 76 H34 -7.1441 5.0599 -24.1618 H 1 noname 0.0394 77 H35 -6.5794 1.7470 -22.2285 H 1 noname 0.0394 78 H36 -7.5109 2.2323 -23.6656 H 1 noname 0.0394 79 H37 -5.7365 2.3737 -23.6656 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 25 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 39 1 42 34 40 1 43 35 41 1 44 36 41 1 45 37 42 1 46 38 42 1 47 3 43 1 48 4 44 1 49 7 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 13 51 1 56 14 52 1 57 22 53 1 58 25 54 1 59 25 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 37 70 1 75 37 71 1 76 38 72 1 77 38 73 1 78 39 74 1 79 39 75 1 80 39 76 1 81 40 77 1 82 40 78 1 83 40 79 1 @SUBSTRUCTURE 1 noname 1