@MOLECULE 111703 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.1210 -4.5883 1.7869 O.2 1 noname -0.2954 2 C1 4.3319 -4.2078 2.6784 C.2 1 noname 0.0415 3 N1 3.0505 -4.5990 2.6506 N.3 1 noname -0.0714 4 C2 4.8061 -3.3371 3.7501 C.3 1 noname 0.0243 5 C3 2.4212 -4.8647 1.4171 C.3 1 noname 0.0182 6 C4 2.3317 -4.7450 3.8547 C.3 1 noname -0.0057 7 C5 3.6497 -3.0226 4.7012 C.3 1 noname -0.0307 8 C6 1.7747 -3.5830 0.8879 C.3 1 noname 0.0109 9 C7 3.1021 -4.3536 5.3145 C.3 1 noname -0.0366 10 C8 4.0644 -1.8586 5.6590 C.3 1 noname -0.0366 11 N2 1.1221 -3.8585 -0.3910 N.3 1 noname -0.3080 12 C9 2.6166 -4.2757 6.8053 C.3 1 noname 0.0048 13 C10 4.0322 -2.2347 7.1678 C.3 1 noname 0.0048 14 C11 0.5043 -2.6338 -0.8967 C.3 1 noname -0.0136 15 C12 2.1151 -4.3361 -1.3519 C.3 1 noname -0.0136 16 N3 2.8521 -3.0086 7.4738 N.3 1 noname -0.0900 17 C13 1.9249 -2.4100 8.2807 C.2 1 noname 0.0559 18 N4 1.1701 -1.4226 7.6967 N.2 1 noname -0.2414 19 C14 1.8026 -2.6929 9.6755 C.2 1 noname 0.0211 20 C15 0.3088 -0.6388 8.4022 C.2 1 noname 0.0406 21 C16 2.4787 -3.6387 10.2659 C.1 1 noname -0.0116 22 C17 0.9061 -1.8638 10.3947 C.2 1 noname 0.0305 23 N5 0.2122 -0.8826 9.7409 N.2 1 noname -0.2628 24 C18 3.0984 -4.5097 10.7854 C.1 1 noname -0.0264 25 C19 0.7235 -2.0562 11.8304 C.3 1 noname 0.0410 26 C20 3.7657 -5.4465 11.3403 C.2 1 noname -0.0258 27 C21 4.5525 -6.3236 10.5397 C.2 1 noname 0.0130 28 C22 3.7157 -5.6046 12.7620 C.2 1 noname -0.0243 29 N6 5.2534 -7.3172 11.1864 N.2 1 noname -0.2633 30 C23 4.4537 -6.6449 13.4055 C.2 1 noname -0.0315 31 C24 5.2256 -7.4966 12.5634 C.2 1 noname 0.0173 32 N7 5.9388 -8.4903 13.1108 N.3 1 noname -0.1209 33 H1 5.5408 -3.9193 4.3064 H 1 noname 0.0364 34 H2 5.1006 -2.4039 3.2700 H 1 noname 0.0364 35 H3 3.2257 -5.1452 0.7373 H 1 noname 0.0448 36 H4 1.6277 -5.5763 1.6455 H 1 noname 0.0448 37 H5 2.2009 -5.8048 4.0737 H 1 noname 0.0399 38 H6 2.8833 -4.2715 4.6669 H 1 noname 0.0399 39 H7 1.3550 -4.2715 3.7545 H 1 noname 0.0399 40 H8 2.7847 -2.6158 4.1774 H 1 noname 0.0308 41 H9 0.9776 -3.3075 1.5784 H 1 noname 0.0443 42 H10 2.5756 -2.8764 0.6702 H 1 noname 0.0443 43 H11 2.2128 -4.5942 4.7319 H 1 noname 0.0283 44 H12 3.9508 -5.0376 5.3211 H 1 noname 0.0283 45 H13 5.1084 -1.6430 5.4316 H 1 noname 0.0283 46 H14 3.3078 -1.0843 5.5324 H 1 noname 0.0283 47 H15 1.5305 -4.3668 6.7920 H 1 noname 0.0435 48 H16 3.2162 -4.9869 7.3735 H 1 noname 0.0435 49 H17 4.8708 -2.9031 7.3631 H 1 noname 0.0435 50 H18 3.9255 -1.3128 7.7393 H 1 noname 0.0435 51 H19 0.1907 -2.0120 -0.0582 H 1 noname 0.0394 52 H20 1.2254 -2.0873 -1.5045 H 1 noname 0.0394 53 H21 -0.3638 -2.8889 -1.5045 H 1 noname 0.0394 54 H22 2.9706 -4.7475 -0.8162 H 1 noname 0.0394 55 H23 1.6718 -5.1105 -1.9780 H 1 noname 0.0394 56 H24 2.4433 -3.5064 -1.9780 H 1 noname 0.0394 57 H25 -0.2746 0.1452 7.9192 H 1 noname 0.1062 58 H26 0.6951 -3.1228 12.0533 H 1 noname 0.0296 59 H27 1.5524 -1.5948 12.3672 H 1 noname 0.0296 60 H28 -0.2134 -1.5948 12.1426 H 1 noname 0.0296 61 H29 4.6169 -6.2364 9.4551 H 1 noname 0.0853 62 H30 3.1090 -4.9255 13.3611 H 1 noname 0.0637 63 H31 4.4290 -6.7820 14.4865 H 1 noname 0.0656 64 H32 5.4970 -9.3748 13.3171 H 1 noname 0.1257 65 H33 6.9182 -8.3547 13.3171 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 11 15 1 15 12 16 1 16 13 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 1 22 19 22 2 23 20 23 2 24 21 24 3 25 22 25 1 26 22 23 1 27 24 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 31 32 1 35 4 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 6 37 1 40 6 38 1 41 6 39 1 42 7 40 1 43 8 41 1 44 8 42 1 45 9 43 1 46 9 44 1 47 10 45 1 48 10 46 1 49 12 47 1 50 12 48 1 51 13 49 1 52 13 50 1 53 14 51 1 54 14 52 1 55 14 53 1 56 15 54 1 57 15 55 1 58 15 56 1 59 20 57 1 60 25 58 1 61 25 59 1 62 25 60 1 63 27 61 1 64 28 62 1 65 30 63 1 66 32 64 1 67 32 65 1 @SUBSTRUCTURE 1 noname 1