@MOLECULE 174437 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 6.2599 3.6687 0.4001 O.2 1 noname -0.2953 2 C1 5.0941 3.4231 0.7785 C.2 1 noname 0.0142 3 N1 4.0772 3.5009 -0.0906 N.3 1 noname -0.0723 4 C2 4.8527 3.0694 2.1009 C.2 1 noname -0.0026 5 C3 4.2950 3.2288 -1.4568 C.3 1 noname -0.0057 6 C4 2.7893 3.8550 0.3612 C.3 1 noname -0.0057 7 C5 3.5317 2.7850 2.5548 C.2 1 noname 0.0086 8 C6 5.9227 2.9800 3.0462 C.2 1 noname -0.0086 9 C7 3.2903 2.4176 3.9311 C.2 1 noname -0.0143 10 C8 5.7336 2.6136 4.4153 C.2 1 noname -0.0376 11 C9 1.9408 2.1889 4.3396 C.2 1 noname 0.0304 12 C10 4.4076 2.3270 4.8492 C.2 1 noname -0.0174 13 N2 1.0046 1.7414 3.4264 N.2 1 noname -0.2025 14 C11 1.5093 2.4733 5.6778 C.2 1 noname -0.0085 15 C12 -0.3129 1.5594 3.7073 C.2 1 noname 0.0516 16 C13 0.1743 2.2782 6.0238 C.2 1 noname -0.0132 17 N3 -1.2195 1.1865 2.7511 N.2 1 noname -0.2299 18 C14 -0.7364 1.8141 5.0391 C.2 1 noname -0.0101 19 C15 -2.5501 1.0178 3.0363 C.2 1 noname 0.0954 20 C16 -2.1031 1.6158 5.2906 C.2 1 noname 0.0568 21 N4 -2.9294 1.2302 4.3083 N.2 1 noname -0.2366 22 N5 -3.5697 0.6914 2.1804 N.3 1 noname -0.0528 23 N6 -2.7102 1.8988 6.4223 N.3 1 noname -0.0852 24 C17 -3.6623 1.3570 0.8929 C.3 1 noname 0.0380 25 C18 -4.6464 -0.1810 2.6511 C.3 1 noname 0.0299 26 C19 -2.8215 0.9110 7.4521 C.3 1 noname 0.0365 27 C20 -3.3972 3.1470 6.4223 C.3 1 noname 0.0284 28 C21 -5.1126 1.8569 0.5879 C.3 1 noname 0.0625 29 C22 -3.2358 0.4435 -0.2678 C.3 1 noname -0.0468 30 C23 -6.0195 0.5486 2.5520 C.3 1 noname 0.0600 31 C24 -4.1763 1.0402 8.2381 C.3 1 noname 0.0625 32 C25 -1.6508 1.0560 8.4265 C.3 1 noname -0.0469 33 C26 -4.9211 2.8255 6.5878 C.3 1 noname 0.0599 34 O2 -6.0470 1.7404 1.7049 O.3 1 noname -0.3783 35 O3 -5.2570 1.7506 7.5382 O.3 1 noname -0.3783 36 H1 4.3199 2.1503 -1.6130 H 1 noname 0.0399 37 H2 3.4878 3.6628 -2.0469 H 1 noname 0.0399 38 H3 5.2456 3.6628 -1.7667 H 1 noname 0.0399 39 H4 2.7748 3.8589 1.4511 H 1 noname 0.0399 40 H5 2.5345 4.8480 -0.0092 H 1 noname 0.0399 41 H6 2.0628 3.1317 -0.0092 H 1 noname 0.0399 42 H7 2.7044 2.8486 1.8479 H 1 noname 0.0637 43 H8 6.9340 3.2025 2.7057 H 1 noname 0.0630 44 H9 6.5741 2.5545 5.1068 H 1 noname 0.0623 45 H10 4.2474 2.0373 5.8877 H 1 noname 0.0629 46 H11 2.2003 2.8401 6.4368 H 1 noname 0.0645 47 H12 -0.1507 2.4844 7.0435 H 1 noname 0.0632 48 H13 -2.9556 2.1758 1.0282 H 1 noname 0.0493 49 H14 -4.6663 -1.0195 1.9549 H 1 noname 0.0459 50 H15 -4.4393 -0.3543 3.7071 H 1 noname 0.0459 51 H16 -2.7671 -0.0311 6.9067 H 1 noname 0.0492 52 H17 -3.0507 3.6762 7.3100 H 1 noname 0.0459 53 H18 -3.2333 3.5756 5.4336 H 1 noname 0.0459 54 H19 -5.0470 2.9290 0.4027 H 1 noname 0.0582 55 H20 -5.5226 1.1960 -0.1758 H 1 noname 0.0582 56 H21 -3.3456 -0.5990 0.0310 H 1 noname 0.0247 57 H22 -3.8651 0.6409 -1.1356 H 1 noname 0.0247 58 H23 -2.1943 0.6409 -0.5218 H 1 noname 0.0247 59 H24 -6.7057 -0.1421 2.0619 H 1 noname 0.0580 60 H25 -6.2457 0.9257 3.5493 H 1 noname 0.0580 61 H26 -4.5629 0.0290 8.3650 H 1 noname 0.0582 62 H27 -3.9742 1.6601 9.1116 H 1 noname 0.0582 63 H28 -2.0223 1.0100 9.4502 H 1 noname 0.0247 64 H29 -0.9387 0.2474 8.2617 H 1 noname 0.0247 65 H30 -1.1574 2.0139 8.2617 H 1 noname 0.0247 66 H31 -5.3812 3.7145 7.0190 H 1 noname 0.0580 67 H32 -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 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 10 44 1 49 12 45 1 50 14 46 1 51 16 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 @SUBSTRUCTURE 1 noname 1