@MOLECULE 227502 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.2816 -2.8115 -1.6198 O.3 1 noname -0.3727 2 C1 -1.0700 -2.2418 -1.5649 C.3 1 noname 0.0684 3 C2 0.5842 -4.1673 -1.1549 C.3 1 noname 0.0684 4 C3 -2.0480 -2.9139 -0.5467 C.3 1 noname 0.0322 5 C4 -1.7102 -2.3410 -2.9573 C.3 1 noname -0.0374 6 C5 -0.6553 -4.9925 -0.7126 C.3 1 noname 0.0322 7 C6 1.3545 -4.9435 -2.2264 C.3 1 noname -0.0374 8 N1 -1.5068 -4.1061 0.0595 N.3 1 noname -0.0564 9 C7 -1.6783 -4.3334 1.3951 C.2 1 noname 0.0823 10 N2 -0.5498 -4.6382 2.0743 N.2 1 noname -0.2683 11 N3 -2.8502 -4.2427 2.1051 N.2 1 noname -0.2603 12 C8 -0.4884 -4.8282 3.3956 C.2 1 noname 0.0706 13 C9 -2.8395 -4.4595 3.4348 C.2 1 noname 0.1125 14 N4 0.7330 -5.0006 3.8941 N.3 1 noname -0.0774 15 C10 -1.6740 -4.7422 4.1192 C.2 1 noname -0.0240 16 N5 -3.8281 -4.4339 4.3162 N.3 1 noname 0.0229 17 C11 1.2536 -6.3553 4.0173 C.3 1 noname 0.0366 18 C12 1.5226 -3.7917 3.9528 C.3 1 noname 0.0285 19 N6 -1.9101 -4.8616 5.4051 N.2 1 noname -0.2206 20 C13 -3.2425 -4.6781 5.5123 C.2 1 noname -0.0265 21 C14 2.7935 -6.3993 3.7658 C.3 1 noname 0.0625 22 C15 0.9217 -6.9798 5.3792 C.3 1 noname -0.0469 23 C16 2.6279 -3.9835 2.8817 C.3 1 noname 0.0599 24 C17 -3.9451 -4.7333 6.7413 C.2 1 noname -0.0038 25 O2 3.2744 -5.3059 2.9110 O.3 1 noname -0.3783 26 C18 -3.2623 -4.9874 7.9789 C.2 1 noname -0.0145 27 C19 -5.3618 -4.5374 6.7821 C.2 1 noname -0.0250 28 C20 -3.9798 -5.0388 9.1857 C.2 1 noname -0.0814 29 C21 -1.9016 -5.2202 8.2902 C.2 1 noname -0.0316 30 C22 -6.0805 -4.5918 8.0133 C.2 1 noname -0.0407 31 N7 -3.1079 -5.2907 10.1945 N.3 1 noname -0.0765 32 C23 -5.3939 -4.8437 9.2297 C.2 1 noname -0.0372 33 C24 -1.8578 -5.4018 9.6717 C.2 1 noname -0.1104 34 H1 -0.8672 -1.2217 -1.2386 H 1 noname 0.0613 35 H2 1.2024 -3.9707 -0.2790 H 1 noname 0.0613 36 H3 -2.1802 -2.2221 0.2852 H 1 noname 0.0462 37 H4 -2.9147 -3.2636 -1.1076 H 1 noname 0.0462 38 H5 -1.8339 -3.3900 -3.2264 H 1 noname 0.0257 39 H6 -2.6841 -1.8517 -2.9451 H 1 noname 0.0257 40 H7 -1.0669 -1.8517 -3.6887 H 1 noname 0.0257 41 H8 -1.2247 -5.2605 -1.6025 H 1 noname 0.0462 42 H9 -0.3228 -5.7692 -0.0239 H 1 noname 0.0462 43 H10 2.0439 -5.6382 -1.7467 H 1 noname 0.0257 44 H11 0.6523 -5.4993 -2.8477 H 1 noname 0.0257 45 H12 1.9157 -4.2456 -2.8477 H 1 noname 0.0257 46 H13 -4.8049 -4.2665 4.1210 H 1 noname 0.1559 47 H14 0.7125 -6.8955 3.2404 H 1 noname 0.0492 48 H15 0.8690 -2.9769 3.6414 H 1 noname 0.0459 49 H16 1.9880 -3.7708 4.9383 H 1 noname 0.0459 50 H17 3.2799 -6.2353 4.7273 H 1 noname 0.0582 51 H18 2.9996 -7.3070 3.1986 H 1 noname 0.0582 52 H19 0.9421 -8.0664 5.2954 H 1 noname 0.0247 53 H20 1.6583 -6.6582 6.1155 H 1 noname 0.0247 54 H21 -0.0710 -6.6582 5.6942 H 1 noname 0.0247 55 H22 2.1355 -3.9371 1.9104 H 1 noname 0.0580 56 H23 3.4247 -3.2800 3.1230 H 1 noname 0.0580 57 H24 -5.9041 -4.3429 5.8568 H 1 noname 0.0630 58 H25 -1.0561 -5.2530 7.6031 H 1 noname 0.0643 59 H26 -7.1598 -4.4402 8.0248 H 1 noname 0.0623 60 H27 -3.3490 -5.3804 11.1712 H 1 noname 0.1522 61 H28 -5.9383 -4.8863 10.1731 H 1 noname 0.0642 62 H29 -0.9654 -5.6037 10.2641 H 1 noname 0.0789 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 17 14 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 19 20 2 26 20 24 1 27 21 25 1 28 23 25 1 29 24 26 2 30 24 27 1 31 26 28 1 32 26 29 1 33 27 30 2 34 28 31 1 35 28 32 2 36 29 33 2 37 30 32 1 38 31 33 1 39 2 34 1 40 3 35 1 41 4 36 1 42 4 37 1 43 5 38 1 44 5 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 7 43 1 49 7 44 1 50 7 45 1 51 16 46 1 52 17 47 1 53 18 48 1 54 18 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 27 57 1 63 29 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1