@MOLECULE 50349619 81 85 1 SMALL USER_CHARGES @ATOM 1 O1 4.4672 -13.0974 -2.3426 O.2 1 noname -0.2544 2 C1 3.7561 -12.5828 -3.2326 C.2 1 noname 0.1202 3 N1 4.2558 -11.6150 -4.0132 N.3 1 noname -0.1234 4 N2 2.4943 -12.9989 -3.4060 N.3 1 noname -0.1232 5 C2 5.5151 -11.1997 -3.8401 C.2 1 noname -0.0020 6 C3 1.9946 -13.9667 -2.6254 C.2 1 noname -0.0050 7 C4 5.8111 -9.8378 -4.1627 C.2 1 noname -0.0215 8 C5 6.4683 -12.1382 -3.3502 C.2 1 noname -0.0215 9 C6 0.6857 -14.3983 -2.8053 C.2 1 noname -0.0197 10 C7 2.7853 -14.5389 -1.6357 C.2 1 noname -0.0197 11 C8 7.1451 -9.3963 -3.9877 C.2 1 noname -0.0104 12 C9 7.7966 -11.6843 -3.1805 C.2 1 noname -0.0104 13 C10 0.1674 -15.4022 -1.9955 C.2 1 noname -0.0095 14 C11 2.2670 -15.5428 -0.8259 C.2 1 noname -0.0095 15 C12 8.1395 -10.3144 -3.5015 C.2 1 noname -0.0177 16 C13 0.9581 -15.9744 -1.0059 C.2 1 noname -0.0108 17 C14 9.4855 -9.8650 -3.3150 C.2 1 noname 0.0921 18 C15 0.4398 -16.9783 -0.1961 C.2 1 noname 0.0134 19 N3 9.9220 -8.5874 -3.5159 N.2 1 noname -0.2022 20 N4 10.4088 -10.7533 -2.8887 N.2 1 noname -0.2208 21 O2 1.1508 -17.4929 0.6939 O.2 1 noname -0.2952 22 N5 -0.8221 -17.3944 -0.3695 N.3 1 noname -0.0693 23 C16 11.2231 -8.2405 -3.2693 C.2 1 noname 0.1325 24 C17 11.7085 -10.4748 -2.6253 C.2 1 noname 0.1090 25 C18 -1.3478 -18.4128 0.4519 C.3 1 noname 0.0186 26 C19 -1.6242 -16.8140 -1.3735 C.3 1 noname -0.0054 27 O3 11.6981 -6.9862 -3.5346 O.3 1 noname -0.2000 28 N6 12.0983 -9.1908 -2.8160 N.2 1 noname -0.1890 29 N7 12.4714 -11.5173 -2.1829 N.3 1 noname -0.0525 30 C20 -1.0810 -19.7753 -0.1910 C.3 1 noname 0.0109 31 C21 12.1565 -6.9506 -4.8967 C.3 1 noname 0.0930 32 C22 11.9541 -12.3136 -1.0826 C.3 1 noname 0.0296 33 C23 13.6882 -11.8861 -2.8821 C.3 1 noname 0.0296 34 N8 -1.6261 -20.8311 0.6607 N.3 1 noname -0.3080 35 C24 13.4089 -7.7999 -5.2086 C.3 1 noname 0.0737 36 C25 12.7416 -5.6218 -5.3495 C.3 1 noname -0.0002 37 C26 11.6919 -13.7383 -1.6389 C.3 1 noname 0.0600 38 C27 13.8309 -13.4327 -3.0228 C.3 1 noname 0.0600 39 C28 -1.3711 -22.1331 0.0464 C.3 1 noname -0.0136 40 C29 -0.9851 -20.7778 1.9736 C.3 1 noname -0.0136 41 O4 13.7189 -7.4418 -6.5521 O.3 1 noname -0.3785 42 C30 13.6114 -6.0161 -6.5577 C.3 1 noname 0.0494 43 O5 12.6515 -14.2148 -2.6377 O.3 1 noname -0.3786 44 H1 3.6826 -11.1981 -4.7328 H 1 noname 0.1385 45 H2 1.9197 -12.5831 -4.1251 H 1 noname 0.1385 46 H3 5.0434 -9.1571 -4.5307 H 1 noname 0.0639 47 H4 6.1915 -13.1656 -3.1139 H 1 noname 0.0639 48 H5 0.0656 -13.9496 -3.5814 H 1 noname 0.0639 49 H6 3.8118 -14.2004 -1.4946 H 1 noname 0.0639 50 H7 7.4031 -8.3640 -4.2240 H 1 noname 0.0630 51 H8 8.5466 -12.3816 -2.8071 H 1 noname 0.0630 52 H9 -0.8591 -15.7407 -2.1366 H 1 noname 0.0631 53 H10 2.8871 -15.9915 -0.0499 H 1 noname 0.0631 54 H11 -0.7787 -18.3576 1.3798 H 1 noname 0.0449 55 H12 -2.4252 -18.2473 0.4626 H 1 noname 0.0449 56 H13 -2.0949 -17.6009 -1.9627 H 1 noname 0.0399 57 H14 -2.3941 -16.1961 -0.9114 H 1 noname 0.0399 58 H15 -1.0035 -16.1961 -2.0224 H 1 noname 0.0399 59 H16 -1.6482 -19.8168 -1.1209 H 1 noname 0.0443 60 H17 -0.0017 -19.9271 -0.2037 H 1 noname 0.0443 61 H18 11.1972 -7.2593 -5.3123 H 1 noname 0.0635 62 H19 12.7563 -12.3745 -0.3471 H 1 noname 0.0459 63 H20 10.9966 -11.8702 -0.8093 H 1 noname 0.0459 64 H21 13.5720 -11.4740 -3.8845 H 1 noname 0.0459 65 H22 14.4975 -11.5381 -2.2402 H 1 noname 0.0459 66 H23 14.2389 -7.4576 -4.5905 H 1 noname 0.0593 67 H24 13.1352 -8.8550 -5.2177 H 1 noname 0.0593 68 H25 11.9218 -4.9987 -5.7069 H 1 noname 0.0317 69 H26 13.3983 -5.2578 -4.5593 H 1 noname 0.0317 70 H27 11.8113 -14.4261 -0.8018 H 1 noname 0.0580 71 H28 10.7447 -13.6930 -2.1762 H 1 noname 0.0580 72 H29 13.9542 -13.6400 -4.0858 H 1 noname 0.0580 73 H30 14.5998 -13.7415 -2.3145 H 1 noname 0.0580 74 H31 -1.2247 -22.8804 0.8263 H 1 noname 0.0394 75 H32 -2.2226 -22.4158 -0.5725 H 1 noname 0.0394 76 H33 -0.4758 -22.0737 -0.5725 H 1 noname 0.0394 77 H34 -0.8094 -21.7915 2.3336 H 1 noname 0.0394 78 H35 -0.0343 -20.2511 1.8926 H 1 noname 0.0394 79 H36 -1.6338 -20.2511 2.6735 H 1 noname 0.0394 80 H37 13.0729 -5.7583 -7.4697 H 1 noname 0.0567 81 H38 14.6204 -5.6373 -6.3951 H 1 noname 0.0567 @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 31 27 1 34 29 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 39 1 42 34 40 1 43 35 41 1 44 36 42 1 45 37 43 1 46 38 43 1 47 41 42 1 48 3 44 1 49 4 45 1 50 7 46 1 51 8 47 1 52 9 48 1 53 10 49 1 54 11 50 1 55 12 51 1 56 13 52 1 57 14 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 37 70 1 75 37 71 1 76 38 72 1 77 38 73 1 78 39 74 1 79 39 75 1 80 39 76 1 81 40 77 1 82 40 78 1 83 40 79 1 84 42 80 1 85 42 81 1 @SUBSTRUCTURE 1 noname 1