@MOLECULE 50300071 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 8.4591 -0.0019 -8.8682 O.2 1 noname -0.2522 2 C1 8.7712 0.8956 -8.0560 C.2 1 noname 0.0503 3 O2 10.0494 1.3237 -7.9815 O.3 1 noname -0.2025 4 N1 7.8372 1.4326 -7.2592 N.3 1 noname -0.0285 5 C2 10.8784 1.2880 -9.1338 C.3 1 noname 0.0467 6 C3 8.2137 2.5056 -6.2890 C.3 1 noname 0.0099 7 C4 6.4220 0.9562 -7.3441 C.3 1 noname 0.0099 8 C5 7.2660 2.6495 -5.0617 C.3 1 noname -0.0190 9 C6 5.3650 1.9880 -6.8761 C.3 1 noname -0.0190 10 C7 5.7645 2.5567 -5.4842 C.3 1 noname 0.0498 11 N2 5.0085 1.8426 -4.5456 N.3 1 noname 0.0477 12 N3 5.0129 0.5600 -4.3173 N.2 1 noname -0.2883 13 C8 4.0864 2.4386 -3.7919 C.2 1 noname 0.1132 14 C9 4.0757 0.2225 -3.4114 C.2 1 noname 0.0335 15 N4 3.7377 3.7593 -3.6970 N.2 1 noname -0.2427 16 C10 3.4794 1.4385 -3.0580 C.2 1 noname -0.0166 17 C11 2.7621 4.1507 -2.8329 C.2 1 noname 0.0746 18 C12 2.4669 1.8333 -2.1467 C.2 1 noname 0.0577 19 N5 2.1666 3.1806 -2.0860 N.2 1 noname -0.2582 20 C13 2.3892 5.4848 -2.7178 C.2 1 noname -0.0184 21 N6 1.8113 0.9898 -1.3056 N.3 1 noname -0.0864 22 C14 1.3887 5.8522 -1.8255 C.2 1 noname -0.0118 23 C15 3.0168 6.4514 -3.4948 C.2 1 noname -0.0118 24 C16 0.3482 1.0720 -1.2930 C.3 1 noname 0.0310 25 C17 2.6122 0.1553 -0.4020 C.3 1 noname 0.0310 26 C18 1.0159 7.1863 -1.7103 C.2 1 noname -0.0222 27 C19 2.6440 7.7855 -3.3796 C.2 1 noname -0.0222 28 C20 -0.2643 0.3772 -0.0302 C.3 1 noname 0.0713 29 C21 1.7472 -0.4464 0.7566 C.3 1 noname 0.0713 30 C22 1.6435 8.1530 -2.4874 C.2 1 noname -0.0033 31 O3 0.6774 0.4808 1.0665 O.3 1 noname -0.3721 32 C23 -0.3763 -1.1467 -0.2116 C.3 1 noname -0.0229 33 C24 0.9700 -1.6964 0.3070 C.3 1 noname -0.0229 34 N7 1.2840 9.4391 -2.3763 N.3 1 noname -0.1343 35 C25 0.8227 9.9074 -1.2087 C.2 1 noname 0.0382 36 O4 0.4874 11.1071 -1.1051 O.2 1 noname -0.2747 37 N8 0.7209 9.0896 -0.1520 N.3 1 noname -0.0587 38 C26 0.2356 9.5824 1.0767 C.3 1 noname 0.0011 39 C27 0.2201 8.4531 2.1088 C.3 1 noname -0.0521 40 H1 11.0754 0.2515 -9.4077 H 1 noname 0.0536 41 H2 10.3756 1.7925 -9.9589 H 1 noname 0.0536 42 H3 11.8205 1.7925 -8.9194 H 1 noname 0.0536 43 H4 9.1816 2.1960 -5.8949 H 1 noname 0.0437 44 H5 8.1269 3.4335 -6.8543 H 1 noname 0.0437 45 H6 6.2427 0.7936 -8.4069 H 1 noname 0.0437 46 H7 6.3641 0.1198 -6.6474 H 1 noname 0.0437 47 H8 7.4601 1.7878 -4.4230 H 1 noname 0.0299 48 H9 7.4157 3.6581 -4.6765 H 1 noname 0.0299 49 H10 5.4074 2.8193 -7.5797 H 1 noname 0.0299 50 H11 4.4336 1.4392 -6.7363 H 1 noname 0.0299 51 H12 5.4602 3.6030 -5.4569 H 1 noname 0.0528 52 H13 3.8551 -0.7832 -3.0537 H 1 noname 0.0865 53 H14 0.8966 5.0942 -1.2162 H 1 noname 0.0630 54 H15 3.8014 6.1633 -4.1945 H 1 noname 0.0630 55 H16 0.1253 2.1365 -1.2209 H 1 noname 0.0462 56 H17 0.0256 0.5056 -2.1666 H 1 noname 0.0462 57 H18 2.9586 -0.6757 -1.0164 H 1 noname 0.0462 58 H19 3.3331 0.8372 0.0490 H 1 noname 0.0462 59 H20 0.2313 7.4745 -1.0107 H 1 noname 0.0639 60 H21 3.1361 8.5435 -3.9890 H 1 noname 0.0639 61 H22 -1.2163 0.8560 0.1991 H 1 noname 0.0616 62 H23 2.3954 -0.6304 1.6134 H 1 noname 0.0616 63 H24 -1.1624 -1.5043 0.4535 H 1 noname 0.0294 64 H25 -0.4320 -1.3515 -1.2807 H 1 noname 0.0294 65 H26 1.5015 -2.1328 -0.5387 H 1 noname 0.0294 66 H27 0.7669 -2.2987 1.1925 H 1 noname 0.0294 67 H28 1.3607 10.0554 -3.1728 H 1 noname 0.1384 68 H29 1.0024 8.1279 -0.2783 H 1 noname 0.1323 69 H30 0.9650 10.3261 1.3976 H 1 noname 0.0430 70 H31 -0.7951 9.8787 0.8818 H 1 noname 0.0430 71 H32 0.2259 8.8781 3.1125 H 1 noname 0.0243 72 H33 -0.6781 7.8505 1.9746 H 1 noname 0.0243 73 H34 1.1017 7.8262 1.9746 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 28 32 1 36 29 33 1 37 29 31 1 38 30 34 1 39 32 33 1 40 34 35 1 41 35 36 2 42 35 37 1 43 37 38 1 44 38 39 1 45 5 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 7 45 1 51 7 46 1 52 8 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 10 51 1 57 14 52 1 58 22 53 1 59 23 54 1 60 24 55 1 61 24 56 1 62 25 57 1 63 25 58 1 64 26 59 1 65 27 60 1 66 28 61 1 67 29 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 37 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1