@MOLECULE 50308144 64 68 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 0.1199 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 -0.1282 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 -0.0303 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 -0.0360 10 C7 -4.4350 1.7157 -14.6895 C.2 1 noname -0.0360 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 -0.0585 14 C11 -5.2313 1.5947 -15.8223 C.2 1 noname -0.0585 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 -0.0574 17 C14 -2.9944 -1.1673 -6.9819 C.2 1 noname 0.0802 18 C15 -5.8325 2.2779 -18.1169 C.3 1 noname -0.0027 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 C16 -2.1667 -2.2977 -5.0509 C.2 1 noname 0.0970 22 C17 -4.4856 -2.4027 -5.5871 C.2 1 noname 0.0970 23 N5 -3.4301 -2.7528 -4.7824 N.2 1 noname -0.2297 24 N6 -1.0578 -2.5670 -4.2936 N.3 1 noname -0.0538 25 N7 -5.8056 -2.7708 -5.3771 N.3 1 noname -0.0538 26 C18 -0.6775 -3.9369 -4.0157 C.3 1 noname 0.0296 27 C19 -0.1647 -1.4771 -3.9604 C.3 1 noname 0.0296 28 C20 -6.1991 -4.1585 -5.1932 C.3 1 noname 0.0296 29 C21 -6.8503 -1.7650 -5.4890 C.3 1 noname 0.0296 30 C22 0.8420 -4.1818 -4.3151 C.3 1 noname 0.0600 31 C23 1.1728 -1.7019 -4.7366 C.3 1 noname 0.0600 32 C24 -7.4625 -4.5646 -6.0360 C.3 1 noname 0.0600 33 C25 -7.7833 -2.0967 -6.6955 C.3 1 noname 0.0600 34 O2 1.4639 -3.0987 -5.0795 O.3 1 noname -0.3786 35 O3 -7.9565 -3.5379 -6.9584 O.3 1 noname -0.3786 36 H1 -1.3452 2.7757 -11.3918 H 1 noname 0.1385 37 H2 -1.8861 3.4401 -13.5488 H 1 noname 0.1385 38 H3 -4.4801 1.1673 -10.7595 H 1 noname 0.0639 39 H4 -0.2061 1.3245 -9.7321 H 1 noname 0.0639 40 H5 -2.3591 4.1872 -15.7440 H 1 noname 0.0639 41 H6 -4.6195 1.0804 -13.8232 H 1 noname 0.0639 42 H7 -4.9083 -0.3043 -8.7567 H 1 noname 0.0630 43 H8 -0.6299 -0.1427 -7.7339 H 1 noname 0.0630 44 H9 -3.7799 3.9714 -17.7652 H 1 noname 0.0625 45 H10 -6.0403 0.8646 -15.8444 H 1 noname 0.0625 46 H11 -5.9892 1.2225 -18.3398 H 1 noname 0.0279 47 H12 -6.7945 2.7581 -17.9378 H 1 noname 0.0279 48 H13 -5.3383 2.7581 -18.9614 H 1 noname 0.0279 49 H14 -0.8288 -4.0577 -2.9431 H 1 noname 0.0459 50 H15 -1.2559 -4.5364 -4.7187 H 1 noname 0.0459 51 H16 -0.6388 -0.5748 -4.3467 H 1 noname 0.0459 52 H17 0.0368 -1.5728 -2.8935 H 1 noname 0.0459 53 H18 -5.3549 -4.7333 -5.5738 H 1 noname 0.0459 54 H19 -6.4742 -4.2260 -4.1406 H 1 noname 0.0459 55 H20 -7.4388 -1.8555 -4.5760 H 1 noname 0.0459 56 H21 -6.3320 -0.8326 -5.7131 H 1 noname 0.0459 57 H22 1.3642 -4.1789 -3.3583 H 1 noname 0.0580 58 H23 0.9062 -5.0521 -4.9683 H 1 noname 0.0580 59 H24 1.0653 -1.2043 -5.7004 H 1 noname 0.0580 60 H25 1.9802 -1.4157 -4.0626 H 1 noname 0.0580 61 H26 -7.1583 -5.3835 -6.6880 H 1 noname 0.0580 62 H27 -8.2818 -4.7049 -5.3309 H 1 noname 0.0580 63 H28 -8.7798 -1.7450 -6.4284 H 1 noname 0.0580 64 H29 -7.2909 -1.7123 -7.5888 H 1 noname 0.0580 @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 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 24 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 34 1 38 32 35 1 39 33 35 1 40 3 36 1 41 4 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 11 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 18 46 1 51 18 47 1 52 18 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 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 33 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1