@MOLECULE 119025954 80 79 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5115 8.0577 -3.4283 O.2 1 noname -0.2969 2 O2 6.9686 -4.8561 0.3302 O.2 1 noname -0.2969 3 N1 0.6586 8.0642 -2.8595 N.3 1 noname -0.0805 4 N2 4.7984 -4.8627 -0.2386 N.3 1 noname -0.0805 5 N3 2.7445 13.8626 3.1768 N.3 1 noname -0.3304 6 N4 -0.2814 -9.3069 5.1330 N.3 1 noname -0.3304 7 C1 2.0430 1.8664 -1.7605 C.3 1 noname -0.0533 8 C2 3.4141 1.3352 -1.3376 C.3 1 noname -0.0533 9 C3 2.1126 3.3861 -1.9226 C.3 1 noname -0.0533 10 C4 3.3445 -0.1846 -1.1755 C.3 1 noname -0.0533 11 C5 0.7415 3.9173 -2.3455 C.3 1 noname -0.0528 12 C6 4.7156 -0.7157 -0.7526 C.3 1 noname -0.0528 13 C7 0.8111 5.4371 -2.5077 C.3 1 noname -0.0450 14 C8 4.6460 -2.2355 -0.5904 C.3 1 noname -0.0450 15 C9 -0.5600 5.9682 -2.9306 C.3 1 noname 0.0212 16 C10 6.0171 -2.7666 -0.1675 C.3 1 noname 0.0212 17 C11 1.3608 9.4626 -1.0378 C.3 1 noname -0.0402 18 C12 3.2222 -5.8657 1.2702 C.3 1 noname -0.0402 19 C13 1.3422 10.9038 -0.5243 C.3 1 noname -0.0520 20 C14 2.9066 -7.1557 2.0300 C.3 1 noname -0.0520 21 C15 0.6414 9.3924 -2.3863 C.3 1 noname 0.0027 22 C16 4.5077 -6.0515 0.4616 C.3 1 noname 0.0027 23 C17 2.0616 10.9741 0.8241 C.3 1 noname -0.0520 24 C18 1.6211 -6.9700 2.8386 C.3 1 noname -0.0520 25 C19 5.9506 -4.2169 -0.0128 C.2 1 noname 0.0372 26 C20 -0.4936 7.4184 -3.0853 C.2 1 noname 0.0372 27 C21 2.0429 12.4152 1.3376 C.3 1 noname -0.0409 28 C22 1.3056 -8.2600 3.5984 C.3 1 noname -0.0409 29 C23 2.7623 12.4855 2.6861 C.3 1 noname -0.0076 30 C24 0.0201 -8.0742 4.4069 C.3 1 noname -0.0076 31 H1 3.7029 1.7889 -0.3895 H 1 noname 0.0266 32 H2 4.1518 1.5859 -2.0999 H 1 noname 0.0266 33 H3 1.3053 1.6157 -0.9982 H 1 noname 0.0266 34 H4 1.7542 1.4127 -2.7086 H 1 noname 0.0266 35 H5 2.4014 3.8398 -0.9745 H 1 noname 0.0266 36 H6 2.6068 -0.4352 -0.4131 H 1 noname 0.0266 37 H7 3.0557 -0.6382 -2.1236 H 1 noname 0.0266 38 H8 2.8503 3.6368 -2.6849 H 1 noname 0.0266 39 H9 0.0038 3.6666 -1.5832 H 1 noname 0.0267 40 H10 0.4527 3.4636 -3.2936 H 1 noname 0.0267 41 H11 5.0043 -0.2620 0.1955 H 1 noname 0.0267 42 H12 5.4532 -0.4650 -1.5149 H 1 noname 0.0267 43 H13 1.0999 5.8908 -1.5596 H 1 noname 0.0271 44 H14 1.5488 5.6877 -3.2700 H 1 noname 0.0271 45 H15 3.9083 -2.4861 0.1719 H 1 noname 0.0271 46 H16 4.3572 -2.6892 -1.5385 H 1 noname 0.0271 47 H17 6.3058 -2.3129 0.7806 H 1 noname 0.0361 48 H18 6.7547 -2.5159 -0.9299 H 1 noname 0.0361 49 H19 -1.2977 5.7175 -2.1682 H 1 noname 0.0361 50 H20 -0.8488 5.5145 -3.8786 H 1 noname 0.0361 51 H21 2.3991 -5.6310 0.5953 H 1 noname 0.0279 52 H22 3.3542 -5.0491 1.9800 H 1 noname 0.0279 53 H23 0.8546 8.8152 -0.3218 H 1 noname 0.0279 54 H24 2.3928 9.1334 -1.1590 H 1 noname 0.0279 55 H25 0.3102 11.2330 -0.4032 H 1 noname 0.0267 56 H26 1.8484 11.5512 -1.2404 H 1 noname 0.0267 57 H27 2.7746 -7.9724 1.3202 H 1 noname 0.0267 58 H28 3.7297 -7.3904 2.7049 H 1 noname 0.0267 59 H29 -0.3906 9.7216 -2.2652 H 1 noname 0.0432 60 H30 1.1477 10.0398 -3.1024 H 1 noname 0.0432 61 H31 4.3757 -6.8681 -0.2481 H 1 noname 0.0432 62 H32 5.3307 -6.2862 1.1366 H 1 noname 0.0432 63 H33 1.5554 10.3267 1.5402 H 1 noname 0.0267 64 H34 0.7981 -6.7352 2.1636 H 1 noname 0.0267 65 H35 1.7531 -6.1533 3.5483 H 1 noname 0.0267 66 H36 3.0936 10.6449 0.7030 H 1 noname 0.0267 67 H37 1.5045 7.6181 -3.0217 H 1 noname 0.1309 68 H38 4.1644 -4.5123 -0.8837 H 1 noname 0.1309 69 H39 1.0109 12.7444 1.4588 H 1 noname 0.0279 70 H40 1.1736 -9.0766 2.8886 H 1 noname 0.0279 71 H41 2.1287 -8.4947 4.2733 H 1 noname 0.0279 72 H42 2.5491 13.0626 0.6216 H 1 noname 0.0279 73 H43 2.2561 11.8381 3.4022 H 1 noname 0.0425 74 H44 -0.8030 -7.8395 3.7320 H 1 noname 0.0425 75 H45 0.1521 -7.2575 5.1167 H 1 noname 0.0425 76 H46 3.7943 12.1563 2.5650 H 1 noname 0.0425 77 H47 3.2250 13.9096 4.0775 H 1 noname 0.1184 78 H48 1.7768 14.1713 3.2904 H 1 noname 0.1184 79 H49 -1.1401 -9.1828 5.6731 H 1 noname 0.1184 80 H50 -0.4052 -10.0726 4.4675 H 1 noname 0.1184 @BOND 1 1 26 2 2 2 25 2 3 3 21 1 4 3 26 1 5 3 67 1 6 4 22 1 7 4 25 1 8 4 68 1 9 5 29 1 10 5 77 1 11 5 78 1 12 6 30 1 13 6 79 1 14 6 80 1 15 7 8 1 16 7 9 1 17 7 33 1 18 7 34 1 19 8 10 1 20 8 31 1 21 8 32 1 22 9 11 1 23 9 35 1 24 9 38 1 25 10 12 1 26 10 36 1 27 10 37 1 28 11 13 1 29 11 39 1 30 11 40 1 31 12 14 1 32 12 41 1 33 12 42 1 34 13 15 1 35 13 43 1 36 13 44 1 37 14 16 1 38 14 45 1 39 14 46 1 40 15 26 1 41 15 49 1 42 15 50 1 43 16 25 1 44 16 47 1 45 16 48 1 46 17 19 1 47 17 21 1 48 17 53 1 49 17 54 1 50 18 20 1 51 18 22 1 52 18 51 1 53 18 52 1 54 19 23 1 55 19 55 1 56 19 56 1 57 20 24 1 58 20 57 1 59 20 58 1 60 21 59 1 61 21 60 1 62 22 61 1 63 22 62 1 64 23 27 1 65 23 63 1 66 23 66 1 67 24 28 1 68 24 64 1 69 24 65 1 70 27 29 1 71 27 69 1 72 27 72 1 73 28 30 1 74 28 70 1 75 28 71 1 76 29 73 1 77 29 76 1 78 30 74 1 79 30 75 1 @SUBSTRUCTURE 1 noname 1