@MOLECULE 76960074 62 61 1 SMALL USER_CHARGES @ATOM 1 N1 9.8308 -0.9994 -4.2677 N.3 1 noname 0.0000 2 C1 8.4124 -1.5281 -4.1171 C.3 1 noname 0.0000 3 C2 7.5371 -0.6779 -3.1699 C.3 1 noname 0.0000 4 C3 6.1283 -1.2374 -3.0440 C.3 1 noname 0.0000 5 C4 5.3825 -0.2998 -2.0760 C.3 1 noname 0.0000 6 C5 10.5689 -1.9234 -5.2168 C.3 1 noname 0.0000 7 C6 10.5542 -1.0020 -2.9307 C.3 1 noname 0.0000 8 C7 9.8265 0.4000 -4.8615 C.3 1 noname 0.0000 9 C8 3.9711 -0.8422 -1.9305 C.3 1 noname 0.0000 10 C9 3.2003 0.0466 -0.9591 C.3 1 noname 0.0000 11 C10 1.7842 -0.5131 -0.7952 C.3 1 noname 0.0000 12 C11 1.0466 0.3624 0.2210 C.3 1 noname 0.0000 13 C12 -0.3455 0.0058 0.3038 C.2 1 noname 0.0000 14 C13 -1.3951 0.7681 -0.0433 C.2 1 noname 0.0000 15 C14 -1.3569 2.1359 -0.5496 C.3 1 noname 0.0000 16 C15 -1.7773 2.1688 -1.9574 C.2 1 noname 0.0000 17 C16 -1.0089 2.3942 -3.0462 C.2 1 noname 0.0000 18 C17 0.4271 2.5883 -3.0213 C.3 1 noname 0.0000 19 C18 0.8724 3.9598 -3.2220 C.2 1 noname 0.0000 20 C19 2.1273 4.4366 -3.0435 C.2 1 noname 0.0000 21 C20 3.2709 3.7392 -2.5090 C.3 1 noname 0.0000 22 C21 4.2692 3.3167 -3.5932 C.3 1 noname 0.0000 23 H1 7.9007 -1.5808 -5.0861 H 1 noname 0.0000 24 H2 8.4081 -2.5583 -3.7398 H 1 noname 0.0000 25 H3 7.4444 0.3430 -3.5479 H 1 noname 0.0000 26 H4 7.9661 -0.6611 -2.1654 H 1 noname 0.0000 27 H5 5.6378 -1.2469 -4.0244 H 1 noname 0.0000 28 H6 6.1620 -2.2553 -2.6394 H 1 noname 0.0000 29 H7 5.3606 0.7248 -2.4682 H 1 noname 0.0000 30 H8 5.8798 -0.2695 -1.0964 H 1 noname 0.0000 31 H9 11.6031 -0.7081 -3.0425 H 1 noname 0.0000 32 H10 10.1126 -0.3200 -2.2009 H 1 noname 0.0000 33 H11 10.5512 -1.9954 -2.4723 H 1 noname 0.0000 34 H12 11.5981 -1.5947 -5.3660 H 1 noname 0.0000 35 H13 10.1025 -1.9644 -6.2044 H 1 noname 0.0000 36 H14 10.6145 -2.9506 -4.8461 H 1 noname 0.0000 37 H15 10.8437 0.7549 -5.0573 H 1 noname 0.0000 38 H16 9.3541 1.1413 -4.2133 H 1 noname 0.0000 39 H17 9.2913 0.4319 -5.8152 H 1 noname 0.0000 40 H18 3.4837 -0.8454 -2.9134 H 1 noname 0.0000 41 H19 4.0164 -1.8653 -1.5435 H 1 noname 0.0000 42 H20 3.1693 1.0582 -1.3720 H 1 noname 0.0000 43 H21 3.7199 0.0802 0.0031 H 1 noname 0.0000 44 H22 1.2829 -0.4853 -1.7566 H 1 noname 0.0000 45 H23 1.8232 -1.5461 -0.4531 H 1 noname 0.0000 46 H24 1.2320 1.3895 -0.0928 H 1 noname 0.0000 47 H25 1.5095 0.2664 1.2108 H 1 noname 0.0000 48 H26 -0.5283 -0.9307 0.6131 H 1 noname 0.0000 49 H27 -2.2895 0.3337 0.0416 H 1 noname 0.0000 50 H28 -2.0448 2.7385 0.0619 H 1 noname 0.0000 51 H29 -0.3952 2.6274 -0.4308 H 1 noname 0.0000 52 H30 -2.7242 2.0083 -2.1247 H 1 noname 0.0000 53 H31 -1.4576 2.4069 -3.9273 H 1 noname 0.0000 54 H32 0.8286 2.2098 -2.0813 H 1 noname 0.0000 55 H33 0.9008 2.0326 -3.8305 H 1 noname 0.0000 56 H34 0.2038 4.6233 -3.5319 H 1 noname 0.0000 57 H35 2.2666 5.3979 -3.2557 H 1 noname 0.0000 58 H36 2.9359 2.8587 -1.9606 H 1 noname 0.0000 59 H37 3.8255 4.4278 -1.8715 H 1 noname 0.0000 60 H38 5.1085 2.7966 -3.1315 H 1 noname 0.0000 61 H39 3.7758 2.6523 -4.3025 H 1 noname 0.0000 62 H40 4.6332 4.2010 -4.1163 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 9 1 15 5 29 1 16 5 30 1 17 6 34 1 18 6 35 1 19 6 36 1 20 7 31 1 21 7 32 1 22 7 33 1 23 8 37 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 44 1 34 11 45 1 35 12 13 1 36 12 46 1 37 12 47 1 38 13 14 2 39 13 48 1 40 14 15 1 41 14 49 1 42 15 16 1 43 15 50 1 44 15 51 1 45 16 17 2 46 16 52 1 47 17 18 1 48 17 53 1 49 18 19 1 50 18 54 1 51 18 55 1 52 19 20 2 53 19 56 1 54 20 21 1 55 20 57 1 56 21 22 1 57 21 58 1 58 21 59 1 59 22 60 1 60 22 61 1 61 22 62 1 @SUBSTRUCTURE 1 noname 1