@MOLECULE 111707 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 5.1210 -4.5883 1.7869 O.2 1 noname -0.2955 2 C1 4.3319 -4.2078 2.6784 C.2 1 noname 0.0411 3 N1 3.0505 -4.5990 2.6506 N.3 1 noname -0.0725 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 0.0026 6 C4 2.3317 -4.7450 3.8547 C.3 1 noname -0.0058 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 -0.0519 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 C9 2.6166 -4.2757 6.8053 C.3 1 noname 0.0048 12 C10 4.0322 -2.2347 7.1678 C.3 1 noname 0.0048 13 N2 2.8521 -3.0086 7.4738 N.3 1 noname -0.0900 14 C11 1.9249 -2.4100 8.2807 C.2 1 noname 0.0559 15 N3 1.1701 -1.4226 7.6967 N.2 1 noname -0.2414 16 C12 1.8026 -2.6929 9.6755 C.2 1 noname 0.0211 17 C13 0.3088 -0.6388 8.4022 C.2 1 noname 0.0406 18 C14 2.4787 -3.6387 10.2659 C.1 1 noname -0.0116 19 C15 0.9061 -1.8638 10.3947 C.2 1 noname 0.0305 20 N4 0.2122 -0.8826 9.7409 N.2 1 noname -0.2628 21 C16 3.0984 -4.5097 10.7854 C.1 1 noname -0.0264 22 C17 0.7235 -2.0562 11.8304 C.3 1 noname 0.0410 23 C18 3.7657 -5.4465 11.3403 C.2 1 noname -0.0258 24 C19 4.5525 -6.3236 10.5397 C.2 1 noname 0.0130 25 C20 3.7157 -5.6046 12.7620 C.2 1 noname -0.0243 26 N5 5.2534 -7.3172 11.1864 N.2 1 noname -0.2633 27 C21 4.4537 -6.6449 13.4055 C.2 1 noname -0.0315 28 C22 5.2256 -7.4966 12.5634 C.2 1 noname 0.0173 29 N6 5.9388 -8.4903 13.1108 N.3 1 noname -0.1209 30 H1 5.5408 -3.9193 4.3064 H 1 noname 0.0364 31 H2 5.1006 -2.4039 3.2700 H 1 noname 0.0364 32 H3 3.2257 -5.1452 0.7373 H 1 noname 0.0432 33 H4 1.6277 -5.5763 1.6455 H 1 noname 0.0432 34 H5 2.2009 -5.8048 4.0737 H 1 noname 0.0399 35 H6 2.8833 -4.2715 4.6669 H 1 noname 0.0399 36 H7 1.3550 -4.2715 3.7545 H 1 noname 0.0399 37 H8 2.7847 -2.6158 4.1774 H 1 noname 0.0308 38 H9 1.4610 -2.9613 1.7265 H 1 noname 0.0243 39 H10 2.4958 -3.0365 0.2801 H 1 noname 0.0243 40 H11 0.9066 -3.8382 0.2801 H 1 noname 0.0243 41 H12 2.2128 -4.5942 4.7319 H 1 noname 0.0283 42 H13 3.9508 -5.0376 5.3211 H 1 noname 0.0283 43 H14 5.1084 -1.6430 5.4316 H 1 noname 0.0283 44 H15 3.3078 -1.0843 5.5324 H 1 noname 0.0283 45 H16 1.5305 -4.3668 6.7920 H 1 noname 0.0435 46 H17 3.2162 -4.9869 7.3735 H 1 noname 0.0435 47 H18 4.8708 -2.9031 7.3631 H 1 noname 0.0435 48 H19 3.9255 -1.3128 7.7393 H 1 noname 0.0435 49 H20 -0.2746 0.1452 7.9192 H 1 noname 0.1062 50 H21 0.6951 -3.1228 12.0533 H 1 noname 0.0296 51 H22 1.5524 -1.5948 12.3672 H 1 noname 0.0296 52 H23 -0.2134 -1.5948 12.1426 H 1 noname 0.0296 53 H24 4.6169 -6.2364 9.4551 H 1 noname 0.0853 54 H25 3.1090 -4.9255 13.3611 H 1 noname 0.0637 55 H26 4.4290 -6.7820 14.4865 H 1 noname 0.0656 56 H27 5.4970 -9.3748 13.3171 H 1 noname 0.1257 57 H28 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 9 11 1 11 10 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 3 22 19 22 1 23 19 20 1 24 21 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 28 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 10 44 1 47 11 45 1 48 11 46 1 49 12 47 1 50 12 48 1 51 17 49 1 52 22 50 1 53 22 51 1 54 22 52 1 55 24 53 1 56 25 54 1 57 27 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1