@MOLECULE 174431 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 3.3216 -1.8593 -1.2388 O.3 1 noname -0.3783 2 C1 4.7231 -1.4730 -1.2634 C.3 1 noname 0.0625 3 C2 2.3584 -0.7899 -1.0050 C.3 1 noname 0.0599 4 C3 5.1372 -0.7896 0.0815 C.3 1 noname 0.0365 5 C4 2.8107 0.2836 0.0371 C.3 1 noname 0.0284 6 N1 3.9851 -0.1735 0.7809 N.3 1 noname -0.0852 7 C5 5.9322 -1.8810 0.8392 C.3 1 noname -0.0469 8 C6 3.8963 -0.1058 2.1581 C.2 1 noname 0.0569 9 N2 2.8908 -0.8586 2.6558 N.2 1 noname -0.2367 10 C7 4.7382 0.5318 3.0869 C.2 1 noname -0.0103 11 C8 2.6235 -1.0540 3.9641 C.2 1 noname 0.0953 12 C9 4.5028 0.2838 4.4741 C.2 1 noname 0.0519 13 C10 5.8045 1.3676 2.6726 C.2 1 noname -0.0128 14 N3 3.4649 -0.4932 4.8798 N.2 1 noname -0.2301 15 N4 1.5216 -1.8033 4.2329 N.3 1 noname -0.0542 16 N5 5.3386 0.8322 5.3894 N.2 1 noname -0.2020 17 C11 6.6531 1.9103 3.6444 C.2 1 noname -0.0081 18 C12 1.6167 -2.9852 5.0808 C.3 1 noname 0.0404 19 C13 0.2831 -1.4889 3.5253 C.3 1 noname 0.0064 20 C14 6.3960 1.6175 5.0304 C.2 1 noname 0.0314 21 C15 0.7838 -4.2136 4.5792 C.3 1 noname -0.0348 22 C16 1.2126 -2.6510 6.5272 C.3 1 noname 0.0592 23 C17 -0.0317 -2.6517 2.5488 C.3 1 noname -0.0398 24 C18 7.2585 2.1402 6.0525 C.2 1 noname -0.0326 25 C19 0.1103 -4.0739 3.1724 C.3 1 noname -0.0505 26 O2 2.0766 -1.6477 7.0403 O.3 1 noname -0.3946 27 C20 7.4587 1.4044 7.2597 C.2 1 noname 0.0181 28 C21 7.9431 3.4108 5.9076 C.2 1 noname -0.0191 29 N6 8.2885 1.9423 8.2002 N.2 1 noname -0.2620 30 C22 8.8060 3.9492 6.8784 C.2 1 noname -0.0297 31 C23 8.9487 3.1521 8.0460 C.2 1 noname 0.0304 32 N7 9.7479 3.5838 9.0311 N.3 1 noname -0.1185 33 H1 5.2753 -2.4093 -1.3444 H 1 noname 0.0582 34 H2 4.7988 -0.7256 -2.0532 H 1 noname 0.0582 35 H3 2.2790 -0.2850 -1.9677 H 1 noname 0.0580 36 H4 1.4911 -1.2976 -0.5827 H 1 noname 0.0580 37 H5 5.7392 0.1148 -0.0060 H 1 noname 0.0492 38 H6 3.1448 1.1610 -0.5166 H 1 noname 0.0459 39 H7 2.0185 0.3770 0.7800 H 1 noname 0.0459 40 H8 5.8227 -1.7306 1.9132 H 1 noname 0.0247 41 H9 5.5474 -2.8644 0.5689 H 1 noname 0.0247 42 H10 6.9862 -1.8164 0.5689 H 1 noname 0.0247 43 H11 5.9701 1.5903 1.6185 H 1 noname 0.0632 44 H12 7.4863 2.5400 3.3323 H 1 noname 0.0645 45 H13 2.6794 -3.2148 5.0034 H 1 noname 0.0496 46 H14 -0.4988 -1.4656 4.2844 H 1 noname 0.0435 47 H15 0.4938 -0.5988 2.9323 H 1 noname 0.0435 48 H16 1.5042 -5.0246 4.4728 H 1 noname 0.0283 49 H17 -0.0422 -4.3074 5.2843 H 1 noname 0.0283 50 H18 0.2221 -2.1965 6.5064 H 1 noname 0.0580 51 H19 1.3952 -3.5319 7.1427 H 1 noname 0.0580 52 H20 -1.0858 -2.5431 2.2937 H 1 noname 0.0280 53 H21 0.7269 -2.5925 1.7683 H 1 noname 0.0280 54 H22 0.7717 -4.6094 2.4913 H 1 noname 0.0267 55 H23 -0.9146 -4.4153 3.3178 H 1 noname 0.0267 56 H24 2.0579 -1.6694 7.9998 H 1 noname 0.2100 57 H25 6.9841 0.4440 7.4609 H 1 noname 0.0847 58 H26 7.7988 4.0036 5.0043 H 1 noname 0.0631 59 H27 9.3191 4.9006 6.7383 H 1 noname 0.0656 60 H28 10.7284 3.7465 8.8513 H 1 noname 0.1257 61 H29 9.3699 3.7465 9.9535 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 18 22 1 25 19 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 23 25 1 30 24 27 2 31 24 28 1 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 13 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 30 59 1 64 32 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1