@MOLECULE 50308782 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.4640 3.2596 5.7514 O.2 1 noname -0.2544 2 C1 0.3992 2.7532 6.8923 C.2 1 noname 0.1202 3 N1 0.6522 1.4482 7.0615 N.3 1 noname -0.1235 4 N2 0.0768 3.5152 7.9463 N.3 1 noname -0.1233 5 C2 0.9747 0.6861 6.0075 C.2 1 noname -0.0032 6 C3 -0.1762 4.8202 7.7772 C.2 1 noname -0.0057 7 C4 0.6167 -0.6998 6.0315 C.2 1 noname -0.0218 8 C5 1.6617 1.2952 4.9085 C.2 1 noname -0.0218 9 C6 -0.5107 5.6107 8.8705 C.2 1 noname -0.0199 10 C7 -0.1041 5.3834 6.5084 C.2 1 noname -0.0199 11 C8 0.9565 -1.5120 4.9106 C.2 1 noname -0.0117 12 C9 1.9961 0.4719 3.7925 C.2 1 noname -0.0117 13 C10 -0.7731 6.9644 8.6951 C.2 1 noname -0.0103 14 C11 -0.3666 6.7371 6.3330 C.2 1 noname -0.0103 15 C12 1.6447 -0.9355 3.7815 C.2 1 noname -0.0180 16 C13 -0.7011 7.5276 7.4263 C.2 1 noname -0.0112 17 C14 1.9595 -1.7805 2.6735 C.2 1 noname 0.0791 18 C15 -0.9635 8.8813 7.2509 C.2 1 noname 0.0067 19 N3 2.5556 -1.2077 1.5976 N.2 1 noname -0.2467 20 N4 1.7288 -3.1339 2.6071 N.2 1 noname -0.2311 21 O2 -0.8987 9.3877 6.1099 O.2 1 noname -0.2978 22 N5 -1.2859 9.6433 8.3049 N.3 1 noname -0.0883 23 C16 2.9710 -1.8843 0.5018 C.2 1 noname 0.0925 24 C17 2.0995 -3.8587 1.5158 C.2 1 noname 0.1486 25 N6 3.6795 -1.1592 -0.3888 N.3 1 noname -0.0765 26 C18 2.7322 -3.2652 0.4491 C.2 1 noname 0.0332 27 N7 1.9975 -5.1542 1.2098 N.3 1 noname 0.0757 28 C19 3.0358 -0.5424 -1.5363 C.3 1 noname 0.0282 29 C20 5.0280 -0.8026 0.0093 C.3 1 noname 0.0282 30 N8 3.0131 -4.2154 -0.4470 N.2 1 noname -0.1446 31 N9 2.5504 -5.3259 0.0442 N.2 1 noname -0.2129 32 C21 1.3998 -6.1540 2.0044 C.3 1 noname 0.0012 33 C22 3.5354 0.9150 -1.8185 C.3 1 noname 0.0599 34 C23 5.0883 0.7368 0.2194 C.3 1 noname 0.0599 35 C24 2.4382 -7.2257 2.3421 C.3 1 noname -0.0446 36 C25 0.2406 -6.7913 1.2356 C.3 1 noname -0.0446 37 O3 4.3253 1.5220 -0.7390 O.3 1 noname -0.3786 38 H1 0.5999 1.0390 7.9834 H 1 noname 0.1385 39 H2 0.0245 3.1060 8.8682 H 1 noname 0.1385 40 H3 0.0952 -1.1286 6.8873 H 1 noname 0.0639 41 H4 1.9221 2.3536 4.9210 H 1 noname 0.0639 42 H5 -0.5672 5.1691 9.8654 H 1 noname 0.0639 43 H6 0.1581 4.7635 5.6511 H 1 noname 0.0639 44 H7 0.6913 -2.5692 4.9169 H 1 noname 0.0630 45 H8 2.5205 0.9186 2.9477 H 1 noname 0.0630 46 H9 -1.0354 7.5843 9.5524 H 1 noname 0.0631 47 H10 -0.3101 7.1787 5.3381 H 1 noname 0.0631 48 H11 -0.5710 9.9305 8.9579 H 1 noname 0.1274 49 H12 -2.2439 9.9305 8.4462 H 1 noname 0.1274 50 H13 3.3377 -1.1590 -2.3829 H 1 noname 0.0459 51 H14 1.9842 -0.4771 -1.2571 H 1 noname 0.0459 52 H15 5.1898 -1.2836 0.9739 H 1 noname 0.0459 53 H16 5.6644 -1.0547 -0.8390 H 1 noname 0.0459 54 H17 1.0519 -5.6366 2.8985 H 1 noname 0.0522 55 H18 4.2286 0.8539 -2.6575 H 1 noname 0.0580 56 H19 2.6483 1.5444 -1.8893 H 1 noname 0.0580 57 H20 4.6098 0.9439 1.1766 H 1 noname 0.0580 58 H21 6.1220 1.0384 0.0503 H 1 noname 0.0580 59 H22 2.5270 -7.3173 3.4246 H 1 noname 0.0250 60 H23 2.1245 -8.1809 1.9211 H 1 noname 0.0250 61 H24 3.4029 -6.9423 1.9211 H 1 noname 0.0250 62 H25 -0.4872 -7.1914 1.9415 H 1 noname 0.0250 63 H26 -0.2372 -6.0383 0.6088 H 1 noname 0.0250 64 H27 0.6203 -7.5981 0.6088 H 1 noname 0.0250 @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 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 31 2 38 32 35 1 39 32 36 1 40 33 37 1 41 34 37 1 42 3 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 22 48 1 53 22 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 32 54 1 59 33 55 1 60 33 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 @SUBSTRUCTURE 1 noname 1