@MOLECULE 67462786 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7319 -1.8357 -3.6740 O.3 1 noname -0.2751 2 O2 0.3677 -3.2598 -1.7535 O.3 1 noname -0.2751 3 N1 -3.2371 -1.9682 1.0353 N.3 1 noname -0.0148 4 N2 -2.2334 0.1894 3.8382 N.3 1 noname -0.3132 5 N3 -6.4546 1.5918 0.7046 N.2 1 noname -0.2357 6 N4 -8.4827 -0.1624 0.6021 N.2 1 noname -0.2339 7 N5 -7.1475 5.5737 0.3495 N.3 1 noname -0.0076 8 N6 -7.8535 5.3819 -0.7148 N.2 1 noname -0.2907 9 C1 -2.4595 -1.0151 1.7246 C.3 1 noname 0.0207 10 C2 -3.0398 -0.7988 3.1236 C.3 1 noname 0.0090 11 C3 -2.7879 0.3960 5.1751 C.3 1 noname 0.0012 12 C4 -4.4979 -1.5260 0.9325 C.2 1 noname -0.0140 13 C5 -2.7289 -2.1576 -0.1900 C.2 1 noname -0.0124 14 C6 -4.7491 -0.1211 0.8681 C.2 1 noname 0.0052 15 C7 -5.5688 -2.4617 0.8889 C.2 1 noname -0.0361 16 C8 -1.9441 1.4302 5.9230 C.3 1 noname -0.0500 17 C9 -4.2274 0.9010 5.0577 C.3 1 noname -0.0500 18 C10 -6.1113 0.2884 0.7634 C.2 1 noname 0.0604 19 C11 -1.4255 -2.6171 -0.3384 C.2 1 noname -0.0409 20 C12 -3.5052 -1.8946 -1.3126 C.2 1 noname -0.0409 21 C13 -7.2043 -0.6431 0.6995 C.2 1 noname 0.0384 22 C14 -6.9239 -2.0443 0.7656 C.2 1 noname -0.0048 23 C15 -2.9780 -2.0911 -2.5837 C.2 1 noname 0.0068 24 C16 -0.8983 -2.8136 -1.6094 C.2 1 noname 0.0068 25 C17 -1.6745 -2.5506 -2.7321 C.2 1 noname -0.0258 26 C18 -7.7119 2.0848 0.5692 C.2 1 noname 0.0362 27 C19 -8.8047 1.1658 0.5278 C.2 1 noname 0.0173 28 C20 -7.7332 3.4682 0.3383 C.2 1 noname 0.0225 29 C21 -7.0220 4.4423 1.0332 C.2 1 noname -0.0470 30 C22 -8.2413 4.1047 -0.7890 C.2 1 noname 0.0350 31 C23 -3.5523 -0.4832 -4.0675 C.3 1 noname 0.0423 32 C24 1.2555 -2.1533 -1.8151 C.3 1 noname 0.0423 33 C25 -6.5888 6.8105 0.7317 C.3 1 noname -0.0350 34 H1 -2.4704 -0.0727 1.1770 H 1 noname 0.0452 35 H2 -1.4340 -1.3749 1.8082 H 1 noname 0.0452 36 H3 -4.0653 -0.4391 3.0400 H 1 noname 0.0441 37 H4 -3.0288 -1.7413 3.6712 H 1 noname 0.0441 38 H5 -2.7770 -0.5464 5.7227 H 1 noname 0.0459 39 H6 -1.2719 -0.1479 3.9167 H 1 noname 0.1225 40 H7 -3.9888 0.5582 0.8958 H 1 noname 0.0662 41 H8 -5.3598 -3.4583 0.9477 H 1 noname 0.0640 42 H9 -2.3575 1.5843 6.9197 H 1 noname 0.0246 43 H10 -4.6409 1.0551 6.0544 H 1 noname 0.0246 44 H11 -4.2384 1.8434 4.5102 H 1 noname 0.0246 45 H12 -4.8286 0.1642 4.5249 H 1 noname 0.0246 46 H13 -1.9551 2.3726 5.3754 H 1 noname 0.0246 47 H14 -0.9186 1.0705 6.0066 H 1 noname 0.0246 48 H15 -0.8558 -2.8100 0.4855 H 1 noname 0.0667 49 H16 -4.4616 -1.5575 -1.2038 H 1 noname 0.0667 50 H17 -7.6786 -2.7293 0.7251 H 1 noname 0.0646 51 H18 -1.2876 -2.6948 -3.6648 H 1 noname 0.0677 52 H19 -9.7711 1.4818 0.4472 H 1 noname 0.0862 53 H20 -6.5034 4.3119 1.9018 H 1 noname 0.0816 54 H21 -8.8009 3.6798 -1.5284 H 1 noname 0.0863 55 H22 -4.1610 -0.2770 -4.9478 H 1 noname 0.0535 56 H23 -3.8557 0.1753 -3.2536 H 1 noname 0.0535 57 H24 -2.5023 -0.3097 -4.3030 H 1 noname 0.0535 58 H25 2.2776 -2.5136 -1.9315 H 1 noname 0.0535 59 H26 0.9931 -1.5239 -2.6655 H 1 noname 0.0535 60 H27 1.1772 -1.5730 -0.8958 H 1 noname 0.0535 61 H28 -7.3849 7.5425 0.8672 H 1 noname 0.0453 62 H29 -6.0437 6.6891 1.6678 H 1 noname 0.0453 63 H30 -5.9057 7.1559 -0.0443 H 1 noname 0.0453 @BOND 1 1 23 1 2 1 31 1 3 2 24 1 4 2 32 1 5 3 9 1 6 3 12 1 7 3 13 1 8 4 10 1 9 4 11 1 10 4 39 1 11 5 18 2 12 5 26 1 13 6 21 2 14 6 27 1 15 7 8 1 16 7 29 1 17 7 33 1 18 8 30 2 19 9 10 1 20 9 34 1 21 9 35 1 22 10 36 1 23 10 37 1 24 11 16 1 25 11 17 1 26 11 38 1 27 12 14 2 28 12 15 1 29 13 19 2 30 13 20 1 31 14 18 1 32 14 40 1 33 15 22 2 34 15 41 1 35 16 42 1 36 16 46 1 37 16 47 1 38 17 43 1 39 17 44 1 40 17 45 1 41 18 21 1 42 19 24 1 43 19 48 1 44 20 23 2 45 20 49 1 46 21 22 1 47 22 50 1 48 23 25 1 49 24 25 2 50 25 51 1 51 26 27 2 52 26 28 1 53 27 52 1 54 28 29 2 55 28 30 1 56 29 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @SUBSTRUCTURE 1 noname 1