@MOLECULE DB02820 114 122 1 SMALL USER_CHARGES @ATOM 1 S1 11.3951 -9.6274 -21.5989 S.2 1 noname -0.1164 2 C1 9.8135 -10.2136 -21.3867 C.2 1 noname 0.0369 3 N1 8.9087 -10.2539 -22.4495 N.3 1 noname 0.0177 4 C2 9.3798 -10.6649 -20.1625 C.2 1 noname 0.0676 5 C3 7.6013 -10.7102 -22.2978 C.2 1 noname -0.0146 6 C4 9.2944 -9.8663 -23.7824 C.3 1 noname 0.1197 7 C5 8.0764 -11.1491 -20.0681 C.2 1 noname 0.0934 8 C6 9.9128 -10.8149 -18.8196 C.2 1 noname -0.0369 9 N2 7.1837 -11.1805 -21.0810 N.2 1 noname -0.1906 10 C7 10.2135 -8.6985 -23.9253 C.2 1 noname -0.0433 11 C8 9.6979 -11.1286 -24.5984 C.2 1 noname 0.0533 12 N3 8.0096 -11.5343 -18.7274 N.2 1 noname -0.2648 13 N4 9.0397 -11.3811 -17.8782 N.3 1 noname -0.0103 14 C9 9.6208 -7.4890 -24.4144 C.2 1 noname -0.0496 15 C10 11.6197 -8.7566 -23.5929 C.2 1 noname -0.0496 16 O1 9.6641 -12.2814 -24.1163 O.2 1 noname -0.2875 17 N5 10.1199 -10.8617 -25.9732 N.3 1 noname -0.0628 18 C11 9.0091 -11.7269 -16.5197 C.3 1 noname 0.0861 19 C12 10.4306 -6.3221 -24.5716 C.2 1 noname -0.0586 20 C13 12.4332 -7.5955 -23.7375 C.2 1 noname -0.0586 21 C14 11.1933 -11.8706 -26.1911 C.3 1 noname 0.0058 22 C15 8.9347 -10.7142 -26.8827 C.3 1 noname 0.0058 23 C16 9.1115 -10.4710 -15.7547 C.2 1 noname -0.0589 24 C17 10.0680 -12.7240 -16.2767 C.2 1 noname -0.0518 25 C18 11.8187 -6.3997 -24.2261 C.2 1 noname -0.0611 26 C19 11.6464 -12.1752 -27.6349 C.3 1 noname -0.0399 27 C20 8.3753 -11.9455 -27.6386 C.3 1 noname -0.0399 28 C21 8.1566 -9.5493 -15.8415 C.2 1 noname -0.1007 29 C22 10.1761 -10.2710 -14.9729 C.2 1 noname -0.0925 30 C23 11.0820 -12.4114 -15.4631 C.2 1 noname -0.1014 31 C24 10.6218 -13.0832 -28.3519 C.3 1 noname -0.0520 32 C25 9.3094 -12.3842 -28.7895 C.3 1 noname -0.0520 33 O2 8.4555 -8.2727 -15.6881 O.3 1 noname -0.4891 34 N6 6.9524 -9.8987 -16.0730 N.2 1 noname -0.4882 35 N7 11.1370 -11.2164 -14.8524 N.3 1 noname -0.0444 36 C26 12.3695 -10.9087 -14.2628 C.3 1 noname 0.1469 37 O3 12.2311 -10.1351 -13.0833 O.3 1 noname -0.3510 38 C27 13.2285 -10.0784 -15.2272 C.3 1 noname 0.1229 39 C28 13.5471 -9.6261 -12.9058 C.3 1 noname 0.1116 40 O4 13.8948 -10.9237 -16.1574 O.3 1 noname -0.3860 41 C29 14.1419 -9.3088 -14.2803 C.3 1 noname 0.1123 42 C30 13.4748 -8.3514 -12.0774 C.3 1 noname 0.0788 43 O5 15.5002 -9.7281 -14.3409 O.3 1 noname -0.3873 44 O6 12.8242 -8.6304 -10.8401 O.3 1 noname -0.2466 45 P1 13.0269 -7.3915 -9.8616 P 1 noname -0.0967 46 O7 12.3559 -7.7028 -8.5948 O.2 1 noname -0.3582 47 O8 12.4131 -6.1020 -10.5883 O.3 1 noname -0.1016 48 O9 14.5858 -7.2368 -9.6138 O.3 1 noname -0.3582 49 P2 12.1299 -4.7538 -9.7759 P 1 noname 0.0386 50 O10 11.0435 -4.0544 -10.4829 O.2 1 noname -0.1917 51 O11 13.3420 -3.7218 -9.7282 O.3 1 noname -0.1496 52 O12 11.6365 -5.0474 -8.2992 O.3 1 noname -0.1615 53 C31 14.6370 -4.2903 -9.6372 C.3 1 noname 0.0880 54 C32 15.6620 -3.1583 -9.5262 C.3 1 noname 0.0835 55 O13 16.9459 -3.7141 -9.3644 O.3 1 noname -0.3556 56 C33 15.7650 -2.2697 -10.7686 C.3 1 noname 0.0608 57 C34 17.8199 -2.6229 -9.6381 C.3 1 noname 0.1294 58 O14 14.7516 -1.2763 -10.7374 O.3 1 noname -1.0440 59 C35 17.1780 -1.6881 -10.6709 C.3 1 noname 0.0741 60 N8 19.1158 -3.1605 -9.8866 N.3 1 noname 0.0243 61 O15 17.1969 -0.3659 -10.1392 O.3 1 noname -1.0424 62 C36 20.1843 -2.8659 -9.1381 C.2 1 noname 0.1237 63 C37 19.4151 -4.2350 -10.6714 C.2 1 noname -0.0370 64 N9 20.3555 -1.9614 -8.1348 N.2 1 noname -0.2443 65 C38 21.1334 -3.8404 -9.4597 C.2 1 noname 0.0251 66 N10 20.6687 -4.6652 -10.4156 N.2 1 noname -0.2174 67 C39 21.4973 -1.9851 -7.4017 C.2 1 noname 0.0503 68 C40 22.3238 -3.8748 -8.6956 C.2 1 noname 0.0728 69 N11 22.4287 -2.9476 -7.6850 N.2 1 noname -0.2577 70 N12 23.2964 -4.7626 -8.9431 N.3 1 noname -0.1031 71 H1 6.9025 -10.6993 -23.1343 H 1 noname 0.0979 72 H2 8.3809 -9.3963 -24.1469 H 1 noname 0.0624 73 H3 10.9208 -10.5164 -18.5318 H 1 noname 0.0817 74 H4 8.5605 -7.4568 -24.6652 H 1 noname 0.0626 75 H5 12.0692 -9.6813 -23.2310 H 1 noname 0.0626 76 H6 8.0688 -12.2038 -16.2431 H 1 noname 0.0616 77 H7 9.9994 -5.3939 -24.9465 H 1 noname 0.0622 78 H8 13.4926 -7.6213 -23.4823 H 1 noname 0.0622 79 H9 12.0640 -11.4390 -25.6974 H 1 noname 0.0435 80 H10 10.7606 -12.7994 -25.8194 H 1 noname 0.0435 81 H11 8.1325 -10.4022 -26.2139 H 1 noname 0.0435 82 H12 9.2886 -10.0387 -27.6615 H 1 noname 0.0435 83 H13 10.1022 -13.7228 -16.7119 H 1 noname 0.0609 84 H14 12.4354 -5.5082 -24.3403 H 1 noname 0.0622 85 H15 11.6431 -11.2239 -28.1670 H 1 noname 0.0280 86 H16 12.5681 -12.7514 -27.5545 H 1 noname 0.0280 87 H17 8.3670 -12.7671 -26.9224 H 1 noname 0.0280 88 H18 7.4459 -11.6214 -28.1070 H 1 noname 0.0280 89 H19 10.2613 -9.3298 -14.4297 H 1 noname 0.0752 90 H20 11.8745 -13.1407 -15.2954 H 1 noname 0.0753 91 H21 11.1081 -13.3972 -29.2755 H 1 noname 0.0267 92 H22 10.3248 -13.8268 -27.6123 H 1 noname 0.0267 93 H23 8.7501 -13.1357 -29.3467 H 1 noname 0.0267 94 H24 9.6195 -11.4612 -29.2793 H 1 noname 0.0267 95 H25 6.4684 -10.0391 -15.1977 H 1 noname 0.1324 96 H26 12.7561 -11.8878 -13.9800 H 1 noname 0.0814 97 H27 12.7106 -9.4278 -15.9318 H 1 noname 0.0671 98 H28 14.1142 -10.4002 -12.3887 H 1 noname 0.0656 99 H29 14.4111 -11.5786 -15.6819 H 1 noname 0.2107 100 H30 14.2469 -8.2547 -14.5370 H 1 noname 0.0657 101 H31 14.4929 -8.0628 -11.8162 H 1 noname 0.0593 102 H32 12.8259 -7.6483 -12.5994 H 1 noname 0.0593 103 H33 15.8426 -9.8338 -13.4503 H 1 noname 0.2106 104 H34 11.5900 -5.9961 -8.1600 H 1 noname 0.2283 105 H35 14.6462 -4.8517 -8.7030 H 1 noname 0.0604 106 H36 14.7987 -4.8053 -10.5841 H 1 noname 0.0604 107 H37 15.3954 -2.5695 -8.6485 H 1 noname 0.0620 108 H38 15.5580 -2.7486 -11.7257 H 1 noname 0.0256 109 H39 18.0127 -2.0144 -8.7545 H 1 noname 0.0815 110 H40 17.6720 -1.5607 -11.6342 H 1 noname 0.0272 111 H41 18.7449 -4.6876 -11.4022 H 1 noname 0.1016 112 H42 21.6611 -1.2539 -6.6102 H 1 noname 0.1062 113 H43 23.0733 -5.7433 -9.0364 H 1 noname 0.1258 114 H44 24.2527 -4.4512 -9.0364 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 2 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 2 12 7 9 1 13 8 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 17 1 18 12 13 1 19 18 13 1 20 14 19 1 21 15 20 2 22 17 21 1 23 17 22 1 24 18 23 1 25 18 24 1 26 19 25 2 27 20 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 2 32 24 30 2 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 2 37 29 35 1 38 30 35 1 39 31 32 1 40 36 35 1 41 36 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 38 41 1 46 39 42 1 47 39 41 1 48 41 43 1 49 42 44 1 50 44 45 1 51 45 46 2 52 45 47 1 53 45 48 1 54 47 49 1 55 49 50 2 56 49 51 1 57 49 52 1 58 51 53 1 59 54 53 1 60 54 55 1 61 54 56 1 62 55 57 1 63 56 58 1 64 56 59 1 65 57 60 1 66 57 59 1 67 59 61 1 68 60 62 1 69 60 63 1 70 62 64 2 71 62 65 1 72 63 66 2 73 64 67 1 74 65 68 2 75 65 66 1 76 67 69 2 77 68 70 1 78 68 69 1 79 5 71 1 80 6 72 1 81 8 73 1 82 14 74 1 83 15 75 1 84 18 76 1 85 19 77 1 86 20 78 1 87 21 79 1 88 21 80 1 89 22 81 1 90 22 82 1 91 24 83 1 92 25 84 1 93 26 85 1 94 26 86 1 95 27 87 1 96 27 88 1 97 29 89 1 98 30 90 1 99 31 91 1 100 31 92 1 101 32 93 1 102 32 94 1 103 34 95 1 104 36 96 1 105 38 97 1 106 39 98 1 107 40 99 1 108 41 100 1 109 42 101 1 110 42 102 1 111 43 103 1 112 52 104 1 113 53 105 1 114 53 106 1 115 54 107 1 116 56 108 1 117 57 109 1 118 59 110 1 119 63 111 1 120 67 112 1 121 70 113 1 122 70 114 1 @SUBSTRUCTURE 1 noname 1