@MOLECULE DB06695 87 90 1 SMALL USER_CHARGES @ATOM 1 O1 11.1729 5.3416 0.0840 O.2 1 noname -0.2140 2 C1 10.3304 5.3096 -0.8388 C.2 1 noname 0.1576 3 O2 10.6353 5.8235 -2.0494 O.3 1 noname -0.1737 4 N1 9.1560 4.7794 -0.6320 N.2 1 noname -0.1294 5 C2 11.9793 5.8119 -2.5076 C.3 1 noname 0.0583 6 C3 8.2966 4.7467 -1.5733 C.2 1 noname -0.0368 7 C4 12.0499 6.4486 -3.8970 C.3 1 noname -0.0289 8 N2 8.5925 5.2454 -2.7480 N.3 1 noname -0.1287 9 C5 7.0728 4.1941 -1.3578 C.2 1 noname -0.0568 10 C6 13.4980 6.4361 -4.3907 C.3 1 noname -0.0511 11 C7 6.5167 4.2512 -0.0427 C.2 1 noname -0.0349 12 C8 6.3987 3.5834 -2.4497 C.2 1 noname -0.0349 13 C9 13.5687 7.0728 -5.7801 C.3 1 noname -0.0535 14 C10 5.2300 3.6689 0.1840 C.2 1 noname -0.0584 15 C11 5.1189 3.0059 -2.2199 C.2 1 noname -0.0584 16 C12 15.0168 7.0603 -6.2738 C.3 1 noname -0.0561 17 C13 4.5344 3.0483 -0.9017 C.2 1 noname -0.0260 18 C14 15.0874 7.6970 -7.6632 C.3 1 noname -0.0654 19 N3 3.3144 2.5253 -0.5616 N.3 1 noname -0.1389 20 C15 2.4034 1.9100 -1.4695 C.3 1 noname 0.0564 21 C16 1.1881 1.4282 -0.8409 C.2 1 noname -0.0246 22 N4 0.7919 0.1497 -0.9373 N.2 1 noname -0.2069 23 N5 0.2732 2.2098 -0.2292 N.3 1 noname -0.0254 24 C17 -0.4289 0.1250 -0.4095 C.2 1 noname 0.0269 25 C18 -0.7694 1.4133 0.0365 C.2 1 noname -0.0376 26 C19 0.3914 3.5829 0.0686 C.3 1 noname -0.0569 27 C20 -1.3022 -0.9707 -0.2649 C.2 1 noname 0.0339 28 C21 -2.0167 1.7247 0.6425 C.2 1 noname -0.0181 29 C22 -2.5358 -0.7007 0.3727 C.2 1 noname 0.0064 30 C23 -2.9102 0.6221 0.8095 C.2 1 noname -0.0018 31 C24 -3.2556 -1.9481 0.6236 C.2 1 noname 0.0952 32 O3 -2.6616 -2.9985 0.9497 O.2 1 noname -0.2748 33 N6 -4.6634 -1.9001 0.4765 N.3 1 noname -0.1056 34 C25 -5.5406 -2.9253 0.6647 C.2 1 noname 0.0375 35 C26 -5.2155 -0.6600 0.0951 C.3 1 noname 0.0220 36 N7 -6.8731 -2.5589 0.6687 N.2 1 noname -0.2303 37 C27 -5.1875 -4.3042 0.8493 C.2 1 noname -0.0017 38 C28 -5.2827 -0.5796 -1.4313 C.3 1 noname 0.0474 39 C29 -7.9254 -3.4277 0.8315 C.2 1 noname 0.0033 40 C30 -6.2600 -5.2210 1.0159 C.2 1 noname -0.0345 41 C31 -5.8544 0.7045 -1.8263 C.2 1 noname 0.1405 42 C32 -7.6200 -4.8072 1.0074 C.2 1 noname -0.0296 43 O4 -5.1910 1.4927 -2.5343 O.2 1 noname -0.2538 44 O5 -7.0993 1.0406 -1.4268 O.3 1 noname -0.2070 45 C33 -7.6553 2.2895 -1.8109 C.3 1 noname 0.0536 46 C34 -9.0650 2.4202 -1.2307 C.3 1 noname -0.0409 47 H1 12.5281 6.4503 -1.8153 H 1 noname 0.0573 48 H2 12.2442 4.7591 -2.6048 H 1 noname 0.0573 49 H3 11.4831 5.8033 -4.5681 H 1 noname 0.0290 50 H4 11.7669 7.4946 -3.7785 H 1 noname 0.0290 51 H5 7.8584 5.4377 -3.4145 H 1 noname 0.1258 52 H6 9.5547 5.4377 -2.9872 H 1 noname 0.1258 53 H7 14.0649 7.0814 -3.7196 H 1 noname 0.0267 54 H8 13.7810 5.3902 -4.5091 H 1 noname 0.0267 55 H9 7.0629 4.7291 0.7706 H 1 noname 0.0630 56 H10 6.8527 3.5584 -3.4403 H 1 noname 0.0630 57 H11 13.0018 6.4275 -6.4512 H 1 noname 0.0266 58 H12 13.2857 8.1188 -5.6617 H 1 noname 0.0266 59 H13 4.7825 3.6978 1.1775 H 1 noname 0.0639 60 H14 4.5899 2.5343 -3.0480 H 1 noname 0.0639 61 H15 15.5836 7.7056 -5.6028 H 1 noname 0.0264 62 H16 15.2998 6.0144 -6.3923 H 1 noname 0.0264 63 H17 15.1259 6.9138 -8.4203 H 1 noname 0.0230 64 H18 14.2045 8.3155 -7.8248 H 1 noname 0.0230 65 H19 15.9822 8.3155 -7.7344 H 1 noname 0.0230 66 H20 3.0724 2.5975 0.4163 H 1 noname 0.1286 67 H21 2.0978 2.6996 -2.1561 H 1 noname 0.0512 68 H22 2.9198 1.0281 -1.8483 H 1 noname 0.0512 69 H23 0.4032 3.7205 1.1498 H 1 noname 0.0436 70 H24 1.3178 3.9686 -0.3569 H 1 noname 0.0436 71 H25 -0.4556 4.1212 -0.3569 H 1 noname 0.0436 72 H26 -1.0397 -1.9658 -0.6242 H 1 noname 0.0654 73 H27 -2.2701 2.7372 0.9568 H 1 noname 0.0643 74 H28 -3.8824 0.7909 1.2725 H 1 noname 0.0631 75 H29 -6.2351 -0.6675 0.4802 H 1 noname 0.0446 76 H30 -4.5066 0.0909 0.4440 H 1 noname 0.0446 77 H31 -4.1507 -4.6403 0.8625 H 1 noname 0.0656 78 H32 -4.2593 -0.5802 -1.8064 H 1 noname 0.0386 79 H33 -5.9878 -1.3386 -1.7702 H 1 noname 0.0386 80 H34 -8.9456 -3.0440 0.8216 H 1 noname 0.0839 81 H35 -6.0316 -6.2777 1.1549 H 1 noname 0.0624 82 H36 -8.4185 -5.5383 1.1342 H 1 noname 0.0638 83 H37 -7.0255 3.0450 -1.3413 H 1 noname 0.0570 84 H38 -7.7396 2.2486 -2.8969 H 1 noname 0.0570 85 H39 -9.0117 2.4153 -0.1420 H 1 noname 0.0254 86 H40 -9.5116 3.3555 -1.5684 H 1 noname 0.0254 87 H41 -9.6760 1.5831 -1.5684 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 9 11 2 11 9 12 1 12 10 13 1 13 11 14 1 14 12 15 2 15 13 16 1 16 14 17 2 17 15 17 1 18 16 18 1 19 17 19 1 20 19 20 1 21 20 21 1 22 21 22 2 23 21 23 1 24 22 24 1 25 23 25 1 26 23 26 1 27 24 27 1 28 24 25 2 29 25 28 1 30 27 29 2 31 28 30 2 32 29 31 1 33 29 30 1 34 31 32 2 35 31 33 1 36 33 34 1 37 33 35 1 38 34 36 2 39 34 37 1 40 35 38 1 41 36 39 1 42 37 40 2 43 38 41 1 44 39 42 2 45 40 42 1 46 41 43 2 47 41 44 1 48 44 45 1 49 45 46 1 50 5 47 1 51 5 48 1 52 7 49 1 53 7 50 1 54 8 51 1 55 8 52 1 56 10 53 1 57 10 54 1 58 11 55 1 59 12 56 1 60 13 57 1 61 13 58 1 62 14 59 1 63 15 60 1 64 16 61 1 65 16 62 1 66 18 63 1 67 18 64 1 68 18 65 1 69 19 66 1 70 20 67 1 71 20 68 1 72 26 69 1 73 26 70 1 74 26 71 1 75 27 72 1 76 28 73 1 77 30 74 1 78 35 75 1 79 35 76 1 80 37 77 1 81 38 78 1 82 38 79 1 83 39 80 1 84 40 81 1 85 42 82 1 86 45 83 1 87 45 84 1 88 46 85 1 89 46 86 1 90 46 87 1 @SUBSTRUCTURE 1 noname 1