@MOLECULE 50349630 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8737 -11.7623 6.0897 O.2 1 noname -0.2544 2 C1 -7.6561 -12.6329 5.6510 C.2 1 noname 0.1202 3 N1 -9.0483 -12.6702 5.9633 N.3 1 noname -0.1234 4 N2 -7.2468 -13.7016 4.7788 N.3 1 noname -0.1232 5 C2 -9.8517 -11.5742 5.9771 C.2 1 noname -0.0020 6 C3 -6.1652 -13.6995 3.9298 C.2 1 noname -0.0050 7 C4 -10.4686 -11.2567 7.2290 C.2 1 noname -0.0215 8 C5 -10.0055 -10.7754 4.7987 C.2 1 noname -0.0215 9 C6 -5.6834 -14.9674 3.4828 C.2 1 noname -0.0197 10 C7 -5.5758 -12.4589 3.4903 C.2 1 noname -0.0197 11 C8 -11.2225 -10.0450 7.3237 C.2 1 noname -0.0104 12 C9 -10.7589 -9.5816 4.9082 C.2 1 noname -0.0104 13 C10 -4.5553 -15.0055 2.6123 C.2 1 noname -0.0094 14 C11 -4.4502 -12.5008 2.6282 C.2 1 noname -0.0094 15 C12 -11.3444 -9.1994 6.1649 C.2 1 noname -0.0177 16 C13 -3.9390 -13.7594 2.2427 C.2 1 noname -0.0108 17 C14 -12.0574 -7.9529 6.2126 C.2 1 noname 0.0921 18 C15 -2.6826 -13.6698 1.4970 C.2 1 noname 0.0139 19 N3 -12.7301 -7.4922 7.3058 N.2 1 noname -0.2022 20 N4 -12.1160 -7.1662 5.0992 N.2 1 noname -0.2208 21 O2 -2.4807 -12.7099 0.7221 O.2 1 noname -0.2951 22 N5 -1.6658 -14.7047 1.6608 N.3 1 noname -0.0679 23 C16 -13.4468 -6.3349 7.2626 C.2 1 noname 0.1325 24 C17 -12.7996 -6.0028 5.0131 C.2 1 noname 0.1090 25 C18 -0.6722 -14.8208 0.5725 C.3 1 noname 0.0076 26 C19 -1.3039 -15.3506 2.9545 C.3 1 noname 0.0076 27 O3 -14.2034 -5.9288 8.3250 O.3 1 noname -0.2000 28 N6 -13.4711 -5.5942 6.1189 N.2 1 noname -0.1890 29 N7 -12.8107 -5.3277 3.8231 N.3 1 noname -0.0525 30 C20 -0.5084 -16.3555 0.2620 C.3 1 noname -0.0241 31 C21 -1.1488 -16.9034 2.7614 C.3 1 noname -0.0241 32 C22 -15.4720 -6.6119 8.2968 C.3 1 noname 0.0930 33 C23 -11.5571 -5.1288 3.1164 C.3 1 noname 0.0296 34 C24 -14.0785 -4.9692 3.2133 C.3 1 noname 0.0296 35 C25 -0.2585 -17.2481 1.5318 C.3 1 noname 0.0115 36 C26 -16.4777 -6.0987 7.2575 C.3 1 noname 0.0737 37 C27 -16.2713 -6.4271 9.5808 C.3 1 noname -0.0002 38 C28 -11.6562 -5.7151 1.6711 C.3 1 noname 0.0600 39 C29 -14.1268 -5.4436 1.7207 C.3 1 noname 0.0600 40 N8 -0.4367 -18.6561 1.1806 N.3 1 noname -0.3062 41 O4 -17.7012 -6.6822 7.6757 O.3 1 noname -0.3785 42 C30 -17.7178 -6.3767 9.0696 C.3 1 noname 0.0494 43 O5 -12.9739 -6.2681 1.3673 O.3 1 noname -0.3786 44 C31 0.5155 -19.0213 0.1331 C.3 1 noname -0.0133 45 C32 -0.2043 -19.4861 2.3614 C.3 1 noname -0.0133 46 H1 -9.5017 -13.5429 6.1931 H 1 noname 0.1385 47 H2 -7.7837 -14.5568 4.7602 H 1 noname 0.1385 48 H3 -10.3670 -11.9204 8.0877 H 1 noname 0.0639 49 H4 -9.5622 -11.0674 3.8467 H 1 noname 0.0639 50 H5 -6.1683 -15.8904 3.8006 H 1 noname 0.0639 51 H6 -5.9781 -11.4968 3.8074 H 1 noname 0.0639 52 H7 -11.6973 -9.7700 8.2655 H 1 noname 0.0630 53 H8 -10.8882 -8.9566 4.0246 H 1 noname 0.0630 54 H9 -4.1759 -15.9575 2.2411 H 1 noname 0.0631 55 H10 -3.9865 -11.5823 2.2685 H 1 noname 0.0631 56 H11 -1.1165 -14.3403 -0.2992 H 1 noname 0.0436 57 H12 0.2695 -14.4508 0.9780 H 1 noname 0.0436 58 H13 -0.3241 -14.9527 3.2185 H 1 noname 0.0436 59 H14 -2.1553 -15.1850 3.6147 H 1 noname 0.0436 60 H15 -1.4670 -16.6798 -0.1430 H 1 noname 0.0296 61 H16 0.3952 -16.4409 -0.3416 H 1 noname 0.0296 62 H17 -0.6117 -17.2710 3.6358 H 1 noname 0.0296 63 H18 -2.1429 -17.2867 2.5315 H 1 noname 0.0296 64 H19 -15.0838 -7.6111 8.0992 H 1 noname 0.0635 65 H20 -11.4416 -4.0482 3.0325 H 1 noname 0.0459 66 H21 -10.8202 -5.7146 3.6658 H 1 noname 0.0459 67 H22 -14.8304 -5.5313 3.7673 H 1 noname 0.0459 68 H23 -14.0993 -3.8794 3.2187 H 1 noname 0.0459 69 H24 0.7784 -17.1139 1.8397 H 1 noname 0.0467 70 H25 -16.5876 -5.0197 7.3661 H 1 noname 0.0593 71 H26 -16.2386 -6.5270 6.2841 H 1 noname 0.0593 72 H27 -16.1528 -7.3258 10.1861 H 1 noname 0.0317 73 H28 -16.0211 -5.4519 9.9984 H 1 noname 0.0317 74 H29 -11.5377 -4.8838 0.9761 H 1 noname 0.0580 75 H30 -10.9795 -6.5681 1.6209 H 1 noname 0.0580 76 H31 -14.9870 -6.1046 1.6150 H 1 noname 0.0580 77 H32 -14.0403 -4.5570 1.0925 H 1 noname 0.0580 78 H33 -18.2772 -7.1824 9.5450 H 1 noname 0.0567 79 H34 -18.0721 -5.3486 9.1455 H 1 noname 0.0567 80 H35 0.5795 -20.1071 0.0627 H 1 noname 0.0394 81 H36 0.1800 -18.6145 -0.8209 H 1 noname 0.0394 82 H37 1.4971 -18.6145 0.3764 H 1 noname 0.0394 83 H38 -0.2592 -20.5384 2.0824 H 1 noname 0.0394 84 H39 0.7830 -19.2694 2.7693 H 1 noname 0.0394 85 H40 -0.9635 -19.2694 3.1130 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 32 27 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 36 41 1 45 37 42 1 46 38 43 1 47 39 43 1 48 40 44 1 49 40 45 1 50 41 42 1 51 3 46 1 52 4 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 13 54 1 60 14 55 1 61 25 56 1 62 25 57 1 63 26 58 1 64 26 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 79 38 74 1 80 38 75 1 81 39 76 1 82 39 77 1 83 42 78 1 84 42 79 1 85 44 80 1 86 44 81 1 87 44 82 1 88 45 83 1 89 45 84 1 90 45 85 1 @SUBSTRUCTURE 1 noname 1