@MOLECULE 76969111 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5640 -2.5495 4.3052 O.3 1 noname -0.3796 2 N1 0.2309 -3.8493 7.6615 N.3 1 noname -0.3015 3 C1 0.5403 0.5519 -0.6773 C.3 1 noname -0.0257 4 C2 0.6069 1.9113 0.0765 C.3 1 noname -0.0316 5 C3 0.8077 -0.1666 0.6751 C.3 1 noname -0.0145 6 C4 1.6487 1.1184 0.9172 C.3 1 noname -0.0425 7 C5 -0.7278 2.2084 0.8988 C.3 1 noname -0.0314 8 C6 -0.4182 -0.1734 1.5297 C.2 1 noname -0.0739 9 C7 -0.8995 0.2847 -1.1207 C.3 1 noname -0.0591 10 C8 1.6733 0.3696 -1.6892 C.3 1 noname -0.0591 11 C9 -1.1473 0.9723 1.6296 C.2 1 noname -0.0789 12 C10 -0.8166 -1.3565 2.2270 C.3 1 noname -0.0081 13 C11 -0.1683 -1.3746 3.6128 C.3 1 noname 0.0505 14 C12 0.0377 -2.5662 5.5913 C.3 1 noname 0.0594 15 C13 -0.3886 -3.8321 6.3374 C.3 1 noname 0.0217 16 C14 -0.1765 -5.0590 8.3745 C.3 1 noname -0.0046 17 C15 -0.1972 -2.6720 8.4152 C.3 1 noname -0.0046 18 C16 0.4511 -2.6900 9.8009 C.3 1 noname -0.0524 19 C17 0.2715 -6.2911 7.5857 C.3 1 noname -0.0524 20 H1 0.9862 2.7621 -0.4894 H 1 noname 0.0312 21 H2 1.3485 -1.1121 0.6351 H 1 noname 0.0354 22 H3 1.5702 1.4121 1.9639 H 1 noname 0.0276 23 H4 2.6337 1.0794 0.4522 H 1 noname 0.0276 24 H5 -1.5183 2.5102 0.2117 H 1 noname 0.0313 25 H6 -0.6309 3.0571 1.5758 H 1 noname 0.0313 26 H7 -0.9462 -0.6676 -1.6489 H 1 noname 0.0236 27 H8 -1.5482 0.2470 -0.2456 H 1 noname 0.0236 28 H9 -1.2298 1.0844 -1.7837 H 1 noname 0.0236 29 H10 1.5693 -0.5978 -2.1806 H 1 noname 0.0236 30 H11 1.6255 1.1630 -2.4351 H 1 noname 0.0236 31 H12 2.6322 0.4136 -1.1728 H 1 noname 0.0236 32 H13 -1.9626 0.9874 2.1910 H 1 noname 0.0575 33 H14 -1.9014 -1.3678 2.3332 H 1 noname 0.0336 34 H15 -0.4975 -2.2343 1.6651 H 1 noname 0.0336 35 H16 -0.4875 -0.4968 4.1747 H 1 noname 0.0569 36 H17 0.9164 -1.3633 3.5066 H 1 noname 0.0569 37 H18 -0.2815 -1.6884 6.1532 H 1 noname 0.0579 38 H19 1.1225 -2.5550 5.4851 H 1 noname 0.0579 39 H20 -1.4734 -3.8433 6.4436 H 1 noname 0.0454 40 H21 -0.0694 -4.7099 5.7755 H 1 noname 0.0454 41 H22 -1.2612 -5.0702 8.4807 H 1 noname 0.0427 42 H23 0.2854 -5.0718 9.3617 H 1 noname 0.0427 43 H24 -1.2820 -2.6832 8.5214 H 1 noname 0.0427 44 H25 0.1065 -1.7701 7.8837 H 1 noname 0.0427 45 H26 -0.0322 -7.1929 8.1173 H 1 noname 0.0243 46 H27 0.1319 -1.8122 10.3628 H 1 noname 0.0243 47 H28 0.1474 -3.5919 10.3325 H 1 noname 0.0243 48 H29 1.5359 -2.6788 9.6947 H 1 noname 0.0243 49 H30 -0.1904 -6.2782 6.5985 H 1 noname 0.0243 50 H31 1.3563 -6.2799 7.4795 H 1 noname 0.0243 @BOND 1 1 13 1 2 1 14 1 3 2 15 1 4 2 16 1 5 2 17 1 6 3 4 1 7 3 5 1 8 3 9 1 9 3 10 1 10 4 6 1 11 4 7 1 12 4 20 1 13 5 6 1 14 5 8 1 15 5 21 1 16 6 22 1 17 6 23 1 18 7 11 1 19 7 24 1 20 7 25 1 21 8 11 2 22 8 12 1 23 9 26 1 24 9 27 1 25 9 28 1 26 10 29 1 27 10 30 1 28 10 31 1 29 11 32 1 30 12 13 1 31 12 33 1 32 12 34 1 33 13 35 1 34 13 36 1 35 14 15 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 16 19 1 41 16 41 1 42 16 42 1 43 17 18 1 44 17 43 1 45 17 44 1 46 18 46 1 47 18 47 1 48 18 48 1 49 19 45 1 50 19 49 1 51 19 50 1 @SUBSTRUCTURE 1 noname 1