@MOLECULE 174322 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 4.1028 1.8376 0.7735 O.2 1 noname -0.2961 2 C1 4.2427 3.0762 0.8674 C.2 1 noname 0.0126 3 N1 4.7458 3.7734 -0.1604 N.3 1 noname -0.0761 4 C2 3.8765 3.7302 2.0380 C.2 1 noname -0.0028 5 C3 4.5397 3.3285 -1.4823 C.3 1 noname 0.0087 6 C4 4.0272 5.1417 2.1676 C.2 1 noname 0.0083 7 C5 3.3374 3.0064 3.1479 C.2 1 noname -0.0089 8 C6 5.2122 4.2971 -2.4572 C.3 1 noname -0.0496 9 C7 3.0386 3.2723 -1.7733 C.3 1 noname -0.0496 10 C8 3.6433 5.8132 3.3880 C.2 1 noname -0.0144 11 C9 2.9370 3.6278 4.3719 C.2 1 noname -0.0377 12 C10 3.8598 7.2222 3.4773 C.2 1 noname 0.0304 13 C11 3.0891 5.0398 4.4808 C.2 1 noname -0.0176 14 N2 3.8484 8.0009 2.3354 N.2 1 noname -0.2025 15 C12 4.1539 7.8525 4.7320 C.2 1 noname -0.0085 16 C13 4.1091 9.3349 2.3156 C.2 1 noname 0.0516 17 C14 4.4025 9.2224 4.7695 C.2 1 noname -0.0132 18 N3 4.1609 10.0525 1.1504 N.2 1 noname -0.2299 19 C15 4.3732 9.9657 3.5607 C.2 1 noname -0.0101 20 C16 4.4382 11.3953 1.1344 C.2 1 noname 0.0954 21 C17 4.6383 11.3428 3.5002 C.2 1 noname 0.0568 22 N4 4.6528 11.9844 2.3235 N.2 1 noname -0.2366 23 N5 4.5635 12.2261 0.0516 N.3 1 noname -0.0528 24 N6 5.0104 12.0845 4.5204 N.3 1 noname -0.0852 25 C18 5.3333 11.7881 -1.0994 C.3 1 noname 0.0380 26 C19 4.0789 13.6037 0.1476 C.3 1 noname 0.0299 27 C20 4.0336 12.7488 5.3284 C.3 1 noname 0.0365 28 C21 6.4139 12.3196 4.5925 C.3 1 noname 0.0284 29 C22 6.3297 12.8861 -1.5977 C.3 1 noname 0.0625 30 C23 4.4375 11.4046 -2.2886 C.3 1 noname -0.0468 31 C24 5.2444 14.6080 -0.0982 C.3 1 noname 0.0600 32 C25 4.5521 14.1410 5.8410 C.3 1 noname 0.0625 33 C26 3.6758 11.8656 6.5254 C.3 1 noname -0.0469 34 C27 6.6260 13.8590 4.3972 C.3 1 noname 0.0599 35 O2 6.4434 14.0508 -0.7231 O.3 1 noname -0.3783 36 O3 5.6527 14.7376 5.0695 O.3 1 noname -0.3783 37 H1 5.2663 4.6116 0.0555 H 1 noname 0.1316 38 H2 4.9936 2.3383 -1.5233 H 1 noname 0.0463 39 H3 4.4367 5.7089 1.3317 H 1 noname 0.0637 40 H4 3.2259 1.9260 3.0562 H 1 noname 0.0630 41 H5 5.7454 5.0650 -1.8967 H 1 noname 0.0246 42 H6 5.9162 3.7506 -3.0847 H 1 noname 0.0246 43 H7 4.4542 4.7658 -3.0847 H 1 noname 0.0246 44 H8 2.4869 3.2516 -0.8335 H 1 noname 0.0246 45 H9 2.7465 4.1520 -2.3469 H 1 noname 0.0246 46 H10 2.8131 2.3733 -2.3469 H 1 noname 0.0246 47 H11 2.5285 3.0434 5.1963 H 1 noname 0.0623 48 H12 2.7802 5.5302 5.4039 H 1 noname 0.0629 49 H13 4.1887 7.2868 5.6631 H 1 noname 0.0645 50 H14 4.6154 9.7026 5.7246 H 1 noname 0.0632 51 H15 5.8412 10.9138 -0.6924 H 1 noname 0.0493 52 H16 3.3657 13.7184 -0.6686 H 1 noname 0.0459 53 H17 3.7500 13.7247 1.1798 H 1 noname 0.0459 54 H18 3.1842 12.8648 4.6552 H 1 noname 0.0492 55 H19 6.7079 12.0496 5.6068 H 1 noname 0.0459 56 H20 6.8466 11.7939 3.7414 H 1 noname 0.0459 57 H21 7.3249 12.4417 -1.5848 H 1 noname 0.0582 58 H22 5.9234 13.2860 -2.5268 H 1 noname 0.0582 59 H23 4.3801 10.3188 -2.3648 H 1 noname 0.0247 60 H24 3.4378 11.8115 -2.1365 H 1 noname 0.0247 61 H25 4.8596 11.8115 -3.2075 H 1 noname 0.0247 62 H26 4.8812 15.3371 -0.8225 H 1 noname 0.0580 63 H27 5.5848 14.9380 0.8833 H 1 noname 0.0580 64 H28 3.7301 14.8463 5.7184 H 1 noname 0.0582 65 H29 4.9822 13.9714 6.8281 H 1 noname 0.0582 66 H30 3.7607 10.8167 6.2413 H 1 noname 0.0247 67 H31 4.3586 12.0755 7.3487 H 1 noname 0.0247 68 H32 2.6532 12.0755 6.8390 H 1 noname 0.0247 69 H33 7.5766 14.1042 4.8710 H 1 noname 0.0580 70 H34 6.4777 14.0610 3.3364 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 3 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 13 48 1 53 15 49 1 54 17 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 @SUBSTRUCTURE 1 noname 1