@MOLECULE 174700 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 7.3362 2.9896 -2.1772 O.2 1 noname -0.2924 2 C1 6.1287 2.7471 -2.3911 C.2 1 noname 0.0412 3 N1 5.7120 2.4632 -3.6326 N.3 1 noname -0.0852 4 C2 5.1724 2.7733 -1.2882 C.3 1 noname 0.0849 5 N2 4.5652 1.5070 -1.1625 N.3 1 noname -0.0598 6 C3 4.0996 3.8277 -1.5683 C.3 1 noname -0.0408 7 C4 3.6875 1.5310 -0.1503 C.2 1 noname 0.0942 8 N3 4.0647 1.2149 1.1144 N.2 1 noname -0.2314 9 N4 2.3892 1.8724 -0.3536 N.2 1 noname -0.2380 10 C5 3.1933 1.2229 2.1643 C.2 1 noname 0.0510 11 C6 1.4361 1.9234 0.6397 C.2 1 noname 0.0563 12 N5 3.6401 0.8720 3.4117 N.2 1 noname -0.2040 13 C7 1.8126 1.5929 1.9748 C.2 1 noname -0.0120 14 N6 0.1903 2.3718 0.2583 N.3 1 noname -0.0853 15 C8 2.8301 0.8642 4.5204 C.2 1 noname 0.0301 16 C9 0.9692 1.6062 3.1224 C.2 1 noname -0.0135 17 C10 -0.9159 1.4634 0.0143 C.3 1 noname 0.0365 18 C11 0.0433 3.7869 0.0487 C.3 1 noname 0.0284 19 C12 3.3455 0.4887 5.7555 C.2 1 noname -0.0382 20 C13 1.4698 1.2388 4.4049 C.2 1 noname -0.0099 21 C14 -1.7160 1.8494 -1.2790 C.3 1 noname 0.0625 22 C15 -1.8589 1.4727 1.2191 C.3 1 noname -0.0469 23 C16 -0.3937 4.0353 -1.4213 C.3 1 noname 0.0599 24 C17 4.3887 -0.4273 5.8239 C.2 1 noname -0.0113 25 C18 2.8178 1.0294 6.9222 C.2 1 noname -0.0221 26 O2 -1.1938 2.9728 -2.0544 O.3 1 noname -0.3783 27 C19 4.9041 -0.8028 7.0590 C.2 1 noname -0.0052 28 C20 3.3332 0.6539 8.1573 C.2 1 noname -0.0188 29 C21 4.3764 -0.2622 8.2257 C.2 1 noname 0.0214 30 C22 5.9998 -1.7650 7.1308 C.3 1 noname 0.0708 31 O3 4.8769 -0.6268 9.4253 O.3 1 noname -0.2736 32 O4 5.5854 -2.8994 7.8776 O.3 1 noname -0.3914 33 C23 5.9372 0.2480 9.7814 C.3 1 noname 0.0423 34 H1 4.7258 2.3562 -3.8222 H 1 noname 0.1271 35 H2 6.3842 2.3562 -4.3788 H 1 noname 0.1271 36 H3 5.7089 2.9499 -0.3560 H 1 noname 0.0563 37 H4 4.7372 0.6867 -1.7260 H 1 noname 0.1320 38 H5 3.7108 4.2099 -0.6245 H 1 noname 0.0251 39 H6 4.5358 4.6469 -2.1399 H 1 noname 0.0251 40 H7 3.2881 3.3774 -2.1399 H 1 noname 0.0251 41 H8 -0.0746 1.9020 3.0175 H 1 noname 0.0632 42 H9 -0.4403 0.4895 -0.1020 H 1 noname 0.0492 43 H10 -0.7718 4.0963 0.7030 H 1 noname 0.0459 44 H11 1.0398 4.2076 0.1833 H 1 noname 0.0459 45 H12 0.8233 1.2442 5.2824 H 1 noname 0.0645 46 H13 -1.6363 1.0029 -1.9610 H 1 noname 0.0582 47 H14 -2.6964 2.1936 -0.9498 H 1 noname 0.0582 48 H15 -2.0867 0.4473 1.5102 H 1 noname 0.0247 49 H16 -1.3800 1.9888 2.0513 H 1 noname 0.0247 50 H17 -2.7817 1.9888 0.9542 H 1 noname 0.0247 51 H18 -1.0613 4.8967 -1.4017 H 1 noname 0.0580 52 H19 0.5217 4.0686 -2.0122 H 1 noname 0.0580 53 H20 4.8026 -0.8513 4.9089 H 1 noname 0.0634 54 H21 1.9998 1.7478 6.8686 H 1 noname 0.0630 55 H22 2.9193 1.0779 9.0723 H 1 noname 0.0650 56 H23 6.1870 -2.1182 6.1167 H 1 noname 0.0615 57 H24 6.8024 -1.2990 7.7024 H 1 noname 0.0615 58 H25 5.6553 -2.7079 8.8157 H 1 noname 0.2105 59 H26 6.0097 0.3078 10.8674 H 1 noname 0.0535 60 H27 6.8743 -0.1326 9.3752 H 1 noname 0.0535 61 H28 5.7415 1.2403 9.3752 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 10 13 1 13 11 14 1 14 11 13 1 15 12 15 1 16 13 16 2 17 17 14 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 19 24 2 26 19 25 1 27 21 26 1 28 23 26 1 29 24 27 1 30 25 28 2 31 27 29 2 32 27 30 1 33 28 29 1 34 29 31 1 35 30 32 1 36 31 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 6 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 28 55 1 59 30 56 1 60 30 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 @SUBSTRUCTURE 1 noname 1