@MOLECULE 50300084 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 1.2267 -1.0941 5.1612 O.2 1 noname -0.2519 2 C1 1.8935 -1.8493 4.4211 C.2 1 noname 0.0511 3 O2 2.6290 -2.8450 4.9596 O.3 1 noname -0.2003 4 N1 1.8782 -1.6703 3.0932 N.3 1 noname -0.0283 5 C2 2.2136 -3.4595 6.1706 C.3 1 noname 0.0549 6 C3 2.6812 -2.5812 2.2135 C.3 1 noname 0.0099 7 C4 1.0581 -0.5614 2.5042 C.3 1 noname 0.0099 8 C5 3.2155 -4.5484 6.5597 C.3 1 noname -0.0409 9 C6 3.0858 -1.9804 0.8418 C.3 1 noname -0.0190 10 C7 0.6940 -0.7559 1.0094 C.3 1 noname -0.0190 11 C8 1.9702 -1.1045 0.1721 C.3 1 noname 0.0498 12 N2 2.5721 0.0432 -0.4348 N.3 1 noname 0.0477 13 N3 2.6227 1.2641 0.0403 N.2 1 noname -0.2883 14 C9 3.1933 0.0171 -1.6272 C.2 1 noname 0.1132 15 C10 3.2549 2.1002 -0.8061 C.2 1 noname 0.0336 16 N4 3.4505 -1.0067 -2.4894 N.2 1 noname -0.2425 17 C11 3.6197 1.3097 -1.8890 C.2 1 noname -0.0164 18 C12 4.1217 -0.7865 -3.6549 C.2 1 noname 0.0746 19 C13 4.3222 1.5507 -3.0834 C.2 1 noname 0.0578 20 N5 4.5123 0.4945 -3.9072 N.2 1 noname -0.2580 21 C14 4.4582 -1.8123 -4.5902 C.2 1 noname -0.0180 22 N6 4.9360 2.7016 -3.4462 N.3 1 noname -0.0849 23 C15 5.2400 -1.4379 -5.7314 C.2 1 noname -0.0118 24 C16 4.0254 -3.1677 -4.3597 C.2 1 noname -0.0118 25 C17 4.2052 3.7296 -4.1603 C.3 1 noname 0.0365 26 C18 6.3678 2.7264 -3.2391 C.3 1 noname 0.0284 27 C19 5.5928 -2.4263 -6.6498 C.2 1 noname -0.0218 28 C20 4.3663 -4.1734 -5.2935 C.2 1 noname -0.0218 29 C21 5.0622 4.3366 -5.3159 C.3 1 noname 0.0625 30 C22 3.7746 4.8606 -3.2087 C.3 1 noname -0.0469 31 C23 7.0184 2.8492 -4.6431 C.3 1 noname 0.0599 32 C24 5.1397 -3.7873 -6.4262 C.2 1 noname -0.0033 33 O3 6.2919 3.6210 -5.6479 O.3 1 noname -0.3783 34 N7 5.3789 -4.8414 -7.2464 N.3 1 noname -0.1235 35 C25 5.5351 -4.5779 -8.6053 C.2 1 noname 0.1203 36 O4 5.3567 -3.3998 -8.9831 O.2 1 noname -0.2544 37 N8 5.8777 -5.5273 -9.5927 N.3 1 noname -0.1231 38 C26 6.0069 -5.1179 -10.8881 C.2 1 noname -0.0014 39 C27 6.3230 -6.2063 -11.7683 C.2 1 noname -0.0005 40 C28 5.8468 -3.7376 -11.3606 C.2 1 noname -0.0005 41 C29 6.4776 -5.8832 -13.1511 C.2 1 noname 0.0047 42 C30 6.0070 -3.4584 -12.7341 C.2 1 noname 0.0047 43 N9 6.3077 -4.5565 -13.5027 N.2 1 noname -0.2542 44 H1 2.2583 -2.6743 6.9253 H 1 noname 0.0570 45 H2 1.2633 -3.9414 5.9411 H 1 noname 0.0570 46 H3 3.6101 -2.7499 2.7583 H 1 noname 0.0437 47 H4 2.0173 -3.4179 1.9959 H 1 noname 0.0437 48 H5 0.1173 -0.5822 3.0543 H 1 noname 0.0437 49 H6 1.6979 0.3198 2.5518 H 1 noname 0.0437 50 H7 3.2764 -4.6147 7.6460 H 1 noname 0.0254 51 H8 2.8869 -5.5058 6.1552 H 1 noname 0.0254 52 H9 4.1968 -4.3006 6.1552 H 1 noname 0.0254 53 H10 3.9137 -1.3033 1.0518 H 1 noname 0.0299 54 H11 3.2344 -2.8344 0.1809 H 1 noname 0.0299 55 H12 0.0412 -1.6277 0.9633 H 1 noname 0.0299 56 H13 0.3388 0.2104 0.6515 H 1 noname 0.0299 57 H14 1.5621 -1.6782 -0.6601 H 1 noname 0.0528 58 H15 3.4299 3.1648 -0.6512 H 1 noname 0.0865 59 H16 5.5633 -0.4106 -5.8993 H 1 noname 0.0630 60 H17 3.4402 -3.4321 -3.4790 H 1 noname 0.0630 61 H18 3.3355 3.1960 -4.5438 H 1 noname 0.0492 62 H19 6.5789 3.6376 -2.6794 H 1 noname 0.0459 63 H20 6.6317 1.7556 -2.8196 H 1 noname 0.0459 64 H21 6.2000 -2.1454 -7.5103 H 1 noname 0.0639 65 H22 4.0457 -5.2047 -5.1460 H 1 noname 0.0639 66 H23 4.4615 4.2630 -6.2225 H 1 noname 0.0582 67 H24 5.4092 5.3101 -4.9696 H 1 noname 0.0582 68 H25 3.8990 4.5338 -2.1763 H 1 noname 0.0247 69 H26 4.3918 5.7410 -3.3880 H 1 noname 0.0247 70 H27 2.7282 5.1077 -3.3880 H 1 noname 0.0247 71 H28 7.9444 3.4073 -4.5047 H 1 noname 0.0580 72 H29 7.0462 1.8416 -5.0579 H 1 noname 0.0580 73 H30 5.4377 -5.7747 -6.8648 H 1 noname 0.1385 74 H31 6.0306 -6.5009 -9.3719 H 1 noname 0.1385 75 H32 6.4398 -7.2273 -11.4047 H 1 noname 0.0655 76 H33 5.6074 -2.9147 -10.6872 H 1 noname 0.0655 77 H34 6.7174 -6.6249 -13.9130 H 1 noname 0.0839 78 H35 5.9057 -2.4647 -13.1705 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 2 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 24 28 2 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 2 35 28 32 1 36 29 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 2 44 38 40 1 45 39 41 1 46 40 42 2 47 41 43 2 48 42 43 1 49 5 44 1 50 5 45 1 51 6 46 1 52 6 47 1 53 7 48 1 54 7 49 1 55 8 50 1 56 8 51 1 57 8 52 1 58 9 53 1 59 9 54 1 60 10 55 1 61 10 56 1 62 11 57 1 63 15 58 1 64 23 59 1 65 24 60 1 66 25 61 1 67 26 62 1 68 26 63 1 69 27 64 1 70 28 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 30 69 1 75 30 70 1 76 31 71 1 77 31 72 1 78 34 73 1 79 37 74 1 80 39 75 1 81 40 76 1 82 41 77 1 83 42 78 1 @SUBSTRUCTURE 1 noname 1