@MOLECULE DB00941 80 85 1 SMALL USER_CHARGES @ATOM 1 N1 -1.8376 1.2992 0.9603 N.4 1 noname 0.0169 2 C1 -1.1763 0.5160 -0.1040 C.3 1 noname 0.0543 3 C2 -2.1519 2.6607 0.5225 C.3 1 noname -0.0098 4 C3 -3.0673 0.6230 1.3703 C.3 1 noname -0.0206 5 C4 -0.9807 1.3733 2.1425 C.3 1 noname -0.0206 6 C5 -0.6179 -0.7181 0.4758 C.2 1 noname -0.0128 7 C6 -2.1268 -0.0625 -1.0821 C.2 1 noname -0.0128 8 C7 -3.0820 3.3018 1.5489 C.3 1 noname -0.0044 9 C8 -1.2893 -1.8815 0.0016 C.2 1 noname -0.0173 10 C9 0.4626 -0.8082 1.4025 C.2 1 noname -0.0340 11 C10 -2.2147 -1.4758 -0.9627 C.2 1 noname -0.0173 12 C11 -2.8812 0.6478 -2.0652 C.2 1 noname -0.0340 13 C12 -3.6015 4.6014 0.9430 C.3 1 noname -0.0469 14 C13 -0.9476 -3.1868 0.4684 C.2 1 noname -0.0406 15 C14 0.8197 -2.1121 1.8579 C.2 1 noname -0.0538 16 C15 -3.0944 -2.2473 -1.7856 C.2 1 noname -0.0406 17 C16 -3.7502 -0.1156 -2.8976 C.2 1 noname -0.0538 18 C17 -4.4208 5.3658 1.9775 C.3 1 noname -0.0469 19 C18 0.1221 -3.2762 1.4079 C.2 1 noname -0.0556 20 C19 -3.8600 -1.5337 -2.7540 C.2 1 noname -0.0556 21 C20 -4.8102 6.7048 1.3527 C.3 1 noname -0.0044 22 C21 -5.6145 7.4744 2.3917 C.3 1 noname -0.0098 23 N2 -5.7763 8.8941 2.0528 N.4 1 noname 0.0169 24 C22 -6.9996 9.2637 2.7677 C.3 1 noname 0.0543 25 C23 -4.6492 9.6548 2.5900 C.3 1 noname -0.0206 26 C24 -5.8678 9.0906 0.6070 C.3 1 noname -0.0206 27 C25 -7.8652 10.2675 2.1280 C.2 1 noname -0.0128 28 C26 -6.8465 9.8694 4.1277 C.2 1 noname -0.0128 29 C27 -8.1092 11.3819 2.9841 C.2 1 noname -0.0173 30 C28 -8.5079 10.1660 0.8671 C.2 1 noname -0.0340 31 C29 -7.5250 11.1112 4.2221 C.2 1 noname -0.0173 32 C30 -6.3942 9.1818 5.2857 C.2 1 noname -0.0340 33 C31 -9.0084 12.4329 2.6388 C.2 1 noname -0.0406 34 C32 -9.3948 11.2272 0.5028 C.2 1 noname -0.0538 35 C33 -7.7746 11.7739 5.4680 C.2 1 noname -0.0406 36 C34 -6.7195 9.7793 6.5338 C.2 1 noname -0.0538 37 C35 -9.6458 12.3303 1.3781 C.2 1 noname -0.0556 38 C36 -7.3917 11.0494 6.6211 C.2 1 noname -0.0556 39 H1 -0.4659 1.2102 -0.5531 H 1 noname 0.1090 40 H2 -1.2113 3.2112 0.5398 H 1 noname 0.0940 41 H3 -2.7077 2.5605 -0.4097 H 1 noname 0.0940 42 H4 -3.1203 0.5938 2.4587 H 1 noname 0.0903 43 H5 -3.9280 1.1654 0.9790 H 1 noname 0.0903 44 H6 -3.0703 -0.3943 0.9790 H 1 noname 0.0903 45 H7 -0.7372 0.3654 2.4785 H 1 noname 0.0903 46 H8 -0.0624 1.9049 1.8929 H 1 noname 0.0903 47 H9 -1.5036 1.9049 2.9375 H 1 noname 0.0903 48 H10 -3.9376 2.6372 1.6691 H 1 noname 0.0332 49 H11 -2.4740 3.5693 2.4132 H 1 noname 0.0332 50 H12 0.9920 0.0800 1.7474 H 1 noname 0.0628 51 H13 -2.7972 1.7289 -2.1757 H 1 noname 0.0628 52 H14 -2.7280 5.2142 0.7206 H 1 noname 0.0269 53 H15 -4.2886 4.3216 0.1444 H 1 noname 0.0269 54 H16 -1.4786 -4.0739 0.1234 H 1 noname 0.0629 55 H17 1.6426 -2.2211 2.5644 H 1 noname 0.0622 56 H18 -3.1776 -3.3290 -1.6795 H 1 noname 0.0629 57 H19 -4.3416 0.3944 -3.6579 H 1 noname 0.0622 58 H20 -5.3411 4.8044 2.1385 H 1 noname 0.0269 59 H21 -3.7597 5.5809 2.8170 H 1 noname 0.0269 60 H22 0.4124 -4.2548 1.7901 H 1 noname 0.0622 61 H23 -4.5445 -2.0845 -3.3990 H 1 noname 0.0622 62 H24 -3.8893 7.2622 1.1812 H 1 noname 0.0332 63 H25 -5.4808 6.4910 0.5204 H 1 noname 0.0332 64 H26 -6.6218 7.0582 2.3796 H 1 noname 0.0940 65 H27 -5.0307 7.4621 3.3121 H 1 noname 0.0940 66 H28 -7.4149 8.2559 2.7631 H 1 noname 0.1090 67 H29 -4.6821 9.6326 3.6793 H 1 noname 0.0903 68 H30 -3.7148 9.2118 2.2456 H 1 noname 0.0903 69 H31 -4.7106 10.6872 2.2456 H 1 noname 0.0903 70 H32 -5.8993 8.1211 0.1098 H 1 noname 0.0903 71 H33 -6.7744 9.6486 0.3729 H 1 noname 0.0903 72 H34 -4.9980 9.6486 0.2604 H 1 noname 0.0903 73 H35 -8.3290 9.3144 0.2106 H 1 noname 0.0628 74 H36 -5.8308 8.2509 5.2204 H 1 noname 0.0628 75 H37 -9.1992 13.2736 3.3058 H 1 noname 0.0629 76 H38 -9.8922 11.1946 -0.4666 H 1 noname 0.0622 77 H39 -8.2260 12.7638 5.5343 H 1 noname 0.0629 78 H40 -6.4467 9.2503 7.4469 H 1 noname 0.0622 79 H41 -10.3414 13.1135 1.0765 H 1 noname 0.0622 80 H42 -7.6193 11.4785 7.5969 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 6 9 2 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 9 14 1 14 9 11 1 15 10 15 2 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 16 20 2 22 17 20 1 23 18 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 27 29 2 32 27 30 1 33 28 31 2 34 28 32 1 35 29 33 1 36 29 31 1 37 30 34 2 38 31 35 1 39 32 36 2 40 33 37 2 41 34 37 1 42 35 38 2 43 36 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 4 43 1 49 4 44 1 50 5 45 1 51 5 46 1 52 5 47 1 53 8 48 1 54 8 49 1 55 10 50 1 56 12 51 1 57 13 52 1 58 13 53 1 59 14 54 1 60 15 55 1 61 16 56 1 62 17 57 1 63 18 58 1 64 18 59 1 65 19 60 1 66 20 61 1 67 21 62 1 68 21 63 1 69 22 64 1 70 22 65 1 71 24 66 1 72 25 67 1 73 25 68 1 74 25 69 1 75 26 70 1 76 26 71 1 77 26 72 1 78 30 73 1 79 32 74 1 80 33 75 1 81 34 76 1 82 35 77 1 83 36 78 1 84 37 79 1 85 38 80 1 @SUBSTRUCTURE 1 noname 1