@MOLECULE 111736 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 3.3191 3.5117 -4.3160 O.3 1 noname -0.3786 2 C1 1.8544 3.4474 -4.2334 C.3 1 noname 0.0595 3 C2 4.1388 2.3105 -4.1762 C.3 1 noname 0.0595 4 C3 1.2269 2.0186 -4.3295 C.3 1 noname 0.0219 5 C4 3.4661 1.2124 -3.3070 C.3 1 noname 0.0219 6 N1 2.0209 0.9348 -3.6645 N.3 1 noname -0.2974 7 C5 1.8093 -0.2773 -4.4832 C.3 1 noname 0.0112 8 C6 2.3597 -1.5647 -3.8346 C.3 1 noname 0.0111 9 N2 2.6254 -2.7125 -4.7059 N.3 1 noname -0.2994 10 C7 3.6553 -2.4043 -5.7721 C.3 1 noname 0.0116 11 C8 2.9511 -3.7259 -3.6468 C.3 1 noname 0.0116 12 C9 4.3630 -3.6785 -6.3116 C.3 1 noname 0.0174 13 C10 4.1387 -4.6671 -3.9741 C.3 1 noname 0.0174 14 N3 4.2003 -4.7969 -5.4085 N.3 1 noname -0.0883 15 C11 3.9913 -6.0342 -5.9062 C.2 1 noname 0.0564 16 N4 2.6926 -6.4764 -5.9298 N.2 1 noname -0.2403 17 C12 5.0678 -6.8772 -6.3125 C.2 1 noname 0.0229 18 C13 2.3882 -7.7515 -6.2958 C.2 1 noname 0.0410 19 C14 6.3086 -6.4965 -6.3442 C.1 1 noname -0.0112 20 C15 4.7260 -8.1959 -6.6726 C.2 1 noname 0.0319 21 N5 3.4133 -8.5814 -6.6449 N.2 1 noname -0.2610 22 C16 7.4494 -6.1339 -6.3727 C.1 1 noname -0.0264 23 C17 5.7634 -9.1426 -7.0718 C.3 1 noname 0.0469 24 C18 8.6527 -5.7525 -6.4026 C.2 1 noname -0.0258 25 C19 5.7542 -10.3405 -6.1200 C.3 1 noname -0.0597 26 C20 8.9458 -4.3547 -6.3658 C.2 1 noname 0.0130 27 C21 9.7027 -6.6983 -6.4718 C.2 1 noname -0.0243 28 N6 10.2748 -3.9767 -6.4002 N.2 1 noname -0.2633 29 C22 11.0639 -6.2851 -6.5062 C.2 1 noname -0.0315 30 C23 11.3004 -4.8699 -6.4668 C.2 1 noname 0.0173 31 N7 12.5611 -4.4167 -6.4962 N.3 1 noname -0.1209 32 H1 1.6279 3.8211 -3.2348 H 1 noname 0.0579 33 H2 1.5144 3.9971 -5.1111 H 1 noname 0.0579 34 H3 4.2249 1.9122 -5.1872 H 1 noname 0.0579 35 H4 5.0300 2.6413 -3.6430 H 1 noname 0.0579 36 H5 0.2890 2.0560 -3.7755 H 1 noname 0.0454 37 H6 1.2252 1.7532 -5.3867 H 1 noname 0.0454 38 H7 3.9976 0.2854 -3.5218 H 1 noname 0.0454 39 H8 3.4399 1.6024 -2.2895 H 1 noname 0.0454 40 H9 0.7272 -0.3941 -4.5419 H 1 noname 0.0443 41 H10 2.3896 -0.1110 -5.3908 H 1 noname 0.0443 42 H11 3.3415 -1.3058 -3.4380 H 1 noname 0.0443 43 H12 1.5780 -1.9218 -3.1641 H 1 noname 0.0443 44 H13 3.0952 -1.9831 -6.6070 H 1 noname 0.0444 45 H14 4.4221 -1.8100 -5.2753 H 1 noname 0.0444 46 H15 3.2595 -3.1382 -2.7822 H 1 noname 0.0444 47 H16 2.0679 -4.3619 -3.5866 H 1 noname 0.0444 48 H17 3.8520 -3.9775 -7.2269 H 1 noname 0.0448 49 H18 5.4347 -3.4800 -6.3258 H 1 noname 0.0448 50 H19 5.0629 -4.1715 -3.6768 H 1 noname 0.0448 51 H20 3.9059 -5.6609 -3.5918 H 1 noname 0.0448 52 H21 1.3547 -8.0976 -6.3089 H 1 noname 0.1062 53 H22 5.4754 -9.5042 -8.0589 H 1 noname 0.0329 54 H23 6.7117 -8.6224 -6.9372 H 1 noname 0.0329 55 H24 5.7569 -9.9856 -5.0894 H 1 noname 0.0234 56 H25 4.8596 -10.9377 -6.2963 H 1 noname 0.0234 57 H26 6.6395 -10.9514 -6.2963 H 1 noname 0.0234 58 H27 8.1700 -3.5909 -6.3124 H 1 noname 0.0853 59 H28 9.4596 -7.7605 -6.4991 H 1 noname 0.0637 60 H29 11.8767 -7.0093 -6.5595 H 1 noname 0.0656 61 H30 13.3321 -5.0690 -6.5073 H 1 noname 0.1257 62 H31 12.7403 -3.4228 -6.5073 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 2 32 1 36 2 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 13 51 1 55 18 52 1 56 23 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 27 59 1 63 29 60 1 64 31 61 1 65 31 62 1 @SUBSTRUCTURE 1 noname 1