@MOLECULE 174340 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 6.2599 3.6687 0.4001 O.2 1 noname -0.2962 2 C1 5.0941 3.4231 0.7785 C.2 1 noname 0.0125 3 N1 4.0772 3.5009 -0.0906 N.3 1 noname -0.0763 4 C2 4.8527 3.0694 2.1009 C.2 1 noname -0.0028 5 C3 4.2950 3.2288 -1.4568 C.3 1 noname 0.0265 6 C4 3.5317 2.7850 2.5548 C.2 1 noname 0.0083 7 C5 5.9227 2.9800 3.0462 C.2 1 noname -0.0089 8 C6 2.9810 3.3878 -2.2243 C.3 1 noname 0.0593 9 C7 3.2903 2.4176 3.9311 C.2 1 noname -0.0144 10 C8 5.7336 2.6136 4.4153 C.2 1 noname -0.0377 11 O2 3.2003 3.1137 -3.6002 O.3 1 noname -0.3832 12 C9 1.9408 2.1889 4.3396 C.2 1 noname 0.0304 13 C10 4.4076 2.3270 4.8492 C.2 1 noname -0.0177 14 C11 1.9808 3.2613 -4.3125 C.3 1 noname 0.0356 15 N2 1.0046 1.7414 3.4264 N.2 1 noname -0.2025 16 C12 1.5093 2.4733 5.6778 C.2 1 noname -0.0085 17 C13 -0.3129 1.5594 3.7073 C.2 1 noname 0.0516 18 C14 0.1743 2.2782 6.0238 C.2 1 noname -0.0132 19 N3 -1.2195 1.1865 2.7511 N.2 1 noname -0.2299 20 C15 -0.7364 1.8141 5.0391 C.2 1 noname -0.0101 21 C16 -2.5501 1.0178 3.0363 C.2 1 noname 0.0954 22 C17 -2.1031 1.6158 5.2906 C.2 1 noname 0.0568 23 N4 -2.9294 1.2302 4.3083 N.2 1 noname -0.2366 24 N5 -3.5697 0.6914 2.1804 N.3 1 noname -0.0528 25 N6 -2.7102 1.8988 6.4223 N.3 1 noname -0.0852 26 C18 -3.6623 1.3570 0.8929 C.3 1 noname 0.0380 27 C19 -4.6464 -0.1810 2.6511 C.3 1 noname 0.0299 28 C20 -2.8215 0.9110 7.4521 C.3 1 noname 0.0365 29 C21 -3.3972 3.1470 6.4223 C.3 1 noname 0.0284 30 C22 -5.1126 1.8569 0.5879 C.3 1 noname 0.0625 31 C23 -3.2358 0.4435 -0.2678 C.3 1 noname -0.0468 32 C24 -6.0195 0.5486 2.5520 C.3 1 noname 0.0600 33 C25 -4.1763 1.0402 8.2381 C.3 1 noname 0.0625 34 C26 -1.6508 1.0560 8.4265 C.3 1 noname -0.0469 35 C27 -4.9211 2.8255 6.5878 C.3 1 noname 0.0599 36 O3 -6.0470 1.7404 1.7049 O.3 1 noname -0.3783 37 O4 -5.2570 1.7506 7.5382 O.3 1 noname -0.3783 38 H1 3.1710 3.7577 0.2742 H 1 noname 0.1314 39 H2 4.9838 4.0013 -1.7986 H 1 noname 0.0457 40 H3 4.5882 2.1798 -1.4988 H 1 noname 0.0457 41 H4 2.7044 2.8486 1.8479 H 1 noname 0.0637 42 H5 6.9340 3.2025 2.7057 H 1 noname 0.0630 43 H6 2.2932 2.6154 -1.8800 H 1 noname 0.0579 44 H7 2.6888 4.4369 -2.1798 H 1 noname 0.0579 45 H8 6.5741 2.5545 5.1068 H 1 noname 0.0623 46 H9 4.2474 2.0373 5.8877 H 1 noname 0.0629 47 H10 1.1570 3.3610 -3.6058 H 1 noname 0.0529 48 H11 2.0316 4.1516 -4.9393 H 1 noname 0.0529 49 H12 1.8177 2.3845 -4.9393 H 1 noname 0.0529 50 H13 2.2003 2.8401 6.4368 H 1 noname 0.0645 51 H14 -0.1507 2.4844 7.0435 H 1 noname 0.0632 52 H15 -2.9556 2.1758 1.0282 H 1 noname 0.0493 53 H16 -4.6663 -1.0195 1.9549 H 1 noname 0.0459 54 H17 -4.4393 -0.3543 3.7071 H 1 noname 0.0459 55 H18 -2.7671 -0.0311 6.9067 H 1 noname 0.0492 56 H19 -3.0507 3.6762 7.3100 H 1 noname 0.0459 57 H20 -3.2333 3.5756 5.4336 H 1 noname 0.0459 58 H21 -5.0470 2.9290 0.4027 H 1 noname 0.0582 59 H22 -5.5226 1.1960 -0.1758 H 1 noname 0.0582 60 H23 -3.3456 -0.5990 0.0310 H 1 noname 0.0247 61 H24 -3.8651 0.6409 -1.1356 H 1 noname 0.0247 62 H25 -2.1943 0.6409 -0.5218 H 1 noname 0.0247 63 H26 -6.7057 -0.1421 2.0619 H 1 noname 0.0580 64 H27 -6.2457 0.9257 3.5493 H 1 noname 0.0580 65 H28 -4.5629 0.0290 8.3650 H 1 noname 0.0582 66 H29 -3.9742 1.6601 9.1116 H 1 noname 0.0582 67 H30 -2.0223 1.0100 9.4502 H 1 noname 0.0247 68 H31 -0.9387 0.2474 8.2617 H 1 noname 0.0247 69 H32 -1.1574 2.0139 8.2617 H 1 noname 0.0247 70 H33 -5.3812 3.7145 7.0190 H 1 noname 0.0580 71 H34 -5.2649 2.4461 5.6255 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 1 12 9 13 2 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 3 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 10 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 14 49 1 54 16 50 1 55 18 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 @SUBSTRUCTURE 1 noname 1