@MOLECULE DB04073 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5852 0.8798 -4.8899 O.2 1 noname -0.1443 2 N1 -0.7552 1.6798 -4.0604 N.2 1 noname -0.0118 3 O2 -1.2360 2.8106 -4.3612 O.3 1 noname -0.1443 4 C1 -0.4496 1.4095 -2.8208 C.2 1 noname 0.0572 5 C2 -0.6432 2.3595 -1.7855 C.2 1 noname 0.0679 6 C3 0.0921 0.1506 -2.4472 C.2 1 noname 0.0506 7 C4 -0.2804 2.0924 -0.4231 C.2 1 noname 0.0421 8 C5 0.3884 -0.1722 -1.0827 C.2 1 noname 0.0207 9 O3 -0.2804 3.1197 0.4950 O.3 1 noname -0.2484 10 C6 0.1740 0.7920 -0.0445 C.2 1 noname 0.0393 11 C7 0.9099 -1.3570 -0.6801 C.2 1 noname 0.0068 12 C8 0.9987 3.8180 0.6369 C.3 1 noname 0.1922 13 O4 0.7826 -1.6862 0.5918 O.3 1 noname -0.2607 14 N2 1.5152 -2.1743 -1.4490 N.2 1 noname -0.2263 15 O5 0.8445 4.7183 1.7825 O.3 1 noname -0.3409 16 C9 1.4129 4.5216 -0.7005 C.3 1 noname 0.1338 17 C10 1.9676 -3.3539 -0.9372 C.3 1 noname 0.0431 18 C11 1.4956 6.0230 1.7621 C.3 1 noname 0.1124 19 O6 2.8318 4.5521 -0.8112 O.3 1 noname -0.3849 20 C12 0.8010 5.9432 -0.7507 C.3 1 noname 0.1134 21 C13 2.5850 -4.0153 -2.1685 C.3 1 noname -0.0205 22 C14 1.2826 6.8386 0.4297 C.3 1 noname 0.1112 23 C15 1.1376 6.7598 3.0609 C.3 1 noname 0.0722 24 O7 -0.6252 5.8378 -0.7488 O.3 1 noname -0.3873 25 C16 3.2365 -5.3484 -1.8171 C.3 1 noname 0.0001 26 O8 0.4356 7.9895 0.4701 O.3 1 noname -0.3874 27 O9 1.5931 6.0052 4.1742 O.3 1 noname -0.3934 28 N3 4.1878 -5.7975 -2.8543 N.3 1 noname -0.3006 29 C17 4.4475 -7.2721 -2.7073 C.3 1 noname 0.0111 30 C18 5.3804 -4.8823 -2.9955 C.3 1 noname 0.0111 31 C19 5.9136 -7.7318 -3.0102 C.3 1 noname 0.0111 32 C20 6.6516 -5.3802 -2.2541 C.3 1 noname 0.0111 33 N4 6.9828 -6.7931 -2.5733 N.3 1 noname -0.3006 34 C21 7.7244 -7.3832 -1.4602 C.3 1 noname -0.0005 35 C22 8.3563 -8.7019 -1.9105 C.3 1 noname -0.0280 36 C23 9.1324 -9.3196 -0.7456 C.3 1 noname -0.0064 37 N5 9.7362 -10.5796 -1.1758 N.3 1 noname -0.3304 38 H1 -1.0835 3.3224 -2.0443 H 1 noname 0.0674 39 H2 0.2851 -0.5862 -3.2269 H 1 noname 0.0654 40 H3 0.3512 0.5438 1.0020 H 1 noname 0.0658 41 H4 1.7901 3.1148 0.8959 H 1 noname 0.0956 42 H5 0.7743 -2.6425 0.6756 H 1 noname 0.2199 43 H6 1.1174 3.9584 -1.5857 H 1 noname 0.0682 44 H7 2.7478 -3.1043 -0.2182 H 1 noname 0.0515 45 H8 1.0888 -3.9129 -0.6157 H 1 noname 0.0515 46 H9 2.5638 5.8063 1.7737 H 1 noname 0.0657 47 H10 3.2211 4.5604 0.0663 H 1 noname 0.2108 48 H11 1.0556 6.4264 -1.6940 H 1 noname 0.0658 49 H12 1.7586 -4.2460 -2.8408 H 1 noname 0.0298 50 H13 3.3898 -3.3589 -2.4994 H 1 noname 0.0298 51 H14 2.2453 7.3221 0.2636 H 1 noname 0.0657 52 H15 1.7049 7.6901 3.0900 H 1 noname 0.0591 53 H16 0.0515 6.7808 3.1501 H 1 noname 0.0591 54 H17 -0.9431 5.8143 0.1568 H 1 noname 0.2106 55 H18 3.8364 -5.1790 -0.9230 H 1 noname 0.0431 56 H19 2.4412 -6.0938 -1.8066 H 1 noname 0.0431 57 H20 0.2611 8.2265 1.3839 H 1 noname 0.2106 58 H21 1.5136 5.0684 3.9799 H 1 noname 0.2101 59 H22 4.2747 -7.4790 -1.6511 H 1 noname 0.0443 60 H23 3.8182 -7.7401 -3.4643 H 1 noname 0.0443 61 H24 5.6228 -4.8894 -4.0582 H 1 noname 0.0443 62 H25 5.0867 -3.9518 -2.5097 H 1 noname 0.0443 63 H26 6.0838 -8.6318 -2.4194 H 1 noname 0.0443 64 H27 6.0088 -7.7662 -4.0955 H 1 noname 0.0443 65 H28 7.4898 -4.7960 -2.6340 H 1 noname 0.0443 66 H29 6.4208 -5.3731 -1.1888 H 1 noname 0.0443 67 H30 8.5350 -6.6892 -1.2380 H 1 noname 0.0431 68 H31 6.9831 -7.6178 -0.6963 H 1 noname 0.0431 69 H32 7.5358 -9.3825 -2.1379 H 1 noname 0.0292 70 H33 9.0877 -8.4539 -2.6796 H 1 noname 0.0292 71 H34 9.9628 -8.6527 -0.5134 H 1 noname 0.0426 72 H35 8.4108 -9.5813 0.0283 H 1 noname 0.0426 73 H36 9.1559 -11.3928 -1.3245 H 1 noname 0.1184 74 H37 10.7335 -10.6369 -1.3245 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 10 1 12 12 9 1 13 11 13 1 14 11 14 2 15 12 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 18 23 1 24 20 24 1 25 20 22 1 26 21 25 1 27 22 26 1 28 23 27 1 29 25 28 1 30 28 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 33 1 35 32 33 1 36 33 34 1 37 34 35 1 38 35 36 1 39 36 37 1 40 5 38 1 41 6 39 1 42 10 40 1 43 12 41 1 44 13 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 31 63 1 66 31 64 1 67 32 65 1 68 32 66 1 69 34 67 1 70 34 68 1 71 35 69 1 72 35 70 1 73 36 71 1 74 36 72 1 75 37 73 1 76 37 74 1 @SUBSTRUCTURE 1 noname 1