@MOLECULE DB01989 104 107 1 SMALL USER_CHARGES @ATOM 1 P1 -2.3481 -1.9584 0.9335 P 1 noname -0.0664 2 O1 -3.6879 -1.8455 1.5579 O.2 1 noname -0.2574 3 O2 -2.2419 -3.4077 0.2753 O.3 1 noname -0.2123 4 N1 -1.1734 -1.8092 2.0959 N.3 1 noname -0.0324 5 C1 -2.1234 -0.7405 -0.2706 C.3 1 noname 0.1514 6 C2 -1.1729 -2.8183 3.1657 C.3 1 noname 0.0887 7 N2 -2.2204 0.4809 0.3635 N.2 1 noname -0.2102 8 C3 -0.7556 -0.8922 -0.9829 C.3 1 noname 0.0073 9 C4 -2.3607 -2.6338 4.1471 C.2 1 noname 0.0544 10 C5 0.1379 -2.7273 3.9480 C.3 1 noname -0.0405 11 C6 -3.1555 1.2902 0.0501 C.2 1 noname 0.0355 12 C7 -0.5775 0.0999 -2.0423 C.2 1 noname -0.0537 13 O3 -2.7662 -1.4856 4.4294 O.2 1 noname -0.2883 14 N3 -3.0198 -3.8306 4.7548 N.3 1 noname -0.0552 15 O4 -4.0425 0.9790 -0.8766 O.3 1 noname -0.2580 16 C8 -3.2129 2.5408 0.7315 C.3 1 noname 0.1162 17 C9 -1.1248 -0.1497 -3.3592 C.2 1 noname -0.0564 18 C10 0.0959 1.3345 -1.7367 C.2 1 noname -0.0564 19 C11 -4.4183 -3.4155 5.0244 C.3 1 noname 0.1030 20 C12 -3.1086 -5.0366 3.8774 C.3 1 noname 0.0068 21 N4 -3.0173 3.6250 -0.0908 N.2 1 noname -0.2167 22 C13 -4.5292 2.7147 1.4957 C.3 1 noname -0.0225 23 C14 -1.0285 0.8635 -4.3497 C.2 1 noname -0.0604 24 C15 0.1889 2.3487 -2.7228 C.2 1 noname -0.0604 25 C16 -4.8793 -3.7879 6.4524 C.2 1 noname 0.1483 26 C17 -5.3315 -4.0684 3.9667 C.3 1 noname -0.0263 27 C18 -4.5577 -5.2754 3.4307 C.3 1 noname -0.0379 28 C19 -1.8700 4.1777 -0.0508 C.2 1 noname 0.0301 29 C20 -4.6688 1.5977 2.5318 C.3 1 noname -0.0447 30 C21 -0.3833 2.0984 -4.0217 C.2 1 noname -0.0616 31 O5 -5.2446 -2.8926 7.2446 O.2 1 noname -0.2479 32 O6 -4.8874 -5.0799 6.8437 O.3 1 noname -0.2044 33 O7 -0.8806 3.5563 0.5634 O.3 1 noname -0.2601 34 C22 -1.6258 5.4360 -0.6446 C.3 1 noname 0.0833 35 C23 -5.9834 1.7714 3.2950 C.3 1 noname -0.0044 36 C24 -5.3108 -5.4218 8.1553 C.3 1 noname 0.0454 37 N5 -0.4467 6.0971 -0.1005 N.3 1 noname -0.0205 38 C25 -1.6719 5.6847 -2.1372 C.3 1 noname -0.0280 39 C26 -6.1230 0.6543 4.3312 C.3 1 noname -0.0137 40 C27 0.5552 5.6420 0.6642 C.2 1 noname 0.0552 41 C28 -0.7145 7.4168 -0.6611 C.3 1 noname 0.0090 42 C29 -1.3113 7.1663 -2.0541 C.3 1 noname -0.0378 43 N6 -7.3792 0.8203 5.0605 N.4 1 noname -0.0093 44 O8 0.3512 4.7103 1.4722 O.2 1 noname -0.2509 45 O9 1.7849 6.1897 0.5619 O.3 1 noname -0.1962 46 C30 2.8465 5.7074 1.3722 C.3 1 noname 0.0828 47 C31 4.0640 6.4569 1.0760 C.2 1 noname -0.0434 48 C32 5.2433 6.1615 1.7499 C.2 1 noname -0.0497 49 C33 4.0438 7.4658 0.1200 C.2 1 noname -0.0497 50 C34 6.4023 6.8750 1.4679 C.2 1 noname -0.0585 51 C35 5.2029 8.1793 -0.1620 C.2 1 noname -0.0585 52 C36 6.3821 7.8839 0.5120 C.2 1 noname -0.0611 53 H1 -2.1933 -4.0709 0.9677 H 1 noname 0.2250 54 H2 -0.4554 -1.1011 2.1525 H 1 noname 0.1364 55 H3 -2.8619 -0.6359 -1.0655 H 1 noname 0.0700 56 H4 -1.2642 -3.7739 2.6494 H 1 noname 0.0566 57 H5 0.0184 -0.6680 -0.2490 H 1 noname 0.0346 58 H6 -0.7608 -1.8558 -1.4925 H 1 noname 0.0346 59 H7 -0.0751 -2.7421 5.0169 H 1 noname 0.0251 60 H8 0.7732 -3.5753 3.6924 H 1 noname 0.0251 61 H9 0.6500 -1.7996 3.6924 H 1 noname 0.0251 62 H10 -4.8571 0.6931 -0.4567 H 1 noname 0.2196 63 H11 -2.3180 2.5344 1.3538 H 1 noname 0.0641 64 H12 -1.6072 -1.0961 -3.6038 H 1 noname 0.0625 65 H13 0.5372 1.5022 -0.7542 H 1 noname 0.0625 66 H14 -4.4366 -2.3283 4.9486 H 1 noname 0.0580 67 H15 -2.5337 -4.8007 2.9819 H 1 noname 0.0436 68 H16 -2.8233 -5.8842 4.5006 H 1 noname 0.0436 69 H17 -4.4503 3.6497 2.0503 H 1 noname 0.0293 70 H18 -5.3336 2.5758 0.7734 H 1 noname 0.0293 71 H19 -1.4424 0.6963 -5.3441 H 1 noname 0.0622 72 H20 0.6846 3.2911 -2.4898 H 1 noname 0.0622 73 H21 -6.2136 -4.4492 4.4814 H 1 noname 0.0288 74 H22 -5.4429 -3.3614 3.1446 H 1 noname 0.0288 75 H23 -4.5834 -5.2298 2.3419 H 1 noname 0.0280 76 H24 -4.9249 -6.1619 3.9478 H 1 noname 0.0280 77 H25 -4.7480 0.6625 1.9775 H 1 noname 0.0270 78 H26 -3.8647 1.7365 3.2545 H 1 noname 0.0270 79 H27 -0.3258 2.8734 -4.7860 H 1 noname 0.0622 80 H28 -0.9974 3.6297 1.5135 H 1 noname 0.2196 81 H29 -2.5770 5.8088 -0.2648 H 1 noname 0.0562 82 H30 -5.9042 2.7066 3.8493 H 1 noname 0.0332 83 H31 -6.7875 1.6326 2.5724 H 1 noname 0.0332 84 H32 -5.3431 -6.5067 8.2553 H 1 noname 0.0536 85 H33 -4.6103 -5.0106 8.8820 H 1 noname 0.0536 86 H34 -6.3041 -5.0106 8.3352 H 1 noname 0.0536 87 H35 -0.8646 5.1363 -2.6226 H 1 noname 0.0288 88 H36 -2.6963 5.5748 -2.4929 H 1 noname 0.0288 89 H37 -6.2126 -0.2873 3.7894 H 1 noname 0.0939 90 H38 -5.3293 0.7867 5.0664 H 1 noname 0.0939 91 H39 -1.4818 7.8733 -0.0359 H 1 noname 0.0436 92 H40 0.2511 7.9071 -0.7843 H 1 noname 0.0436 93 H41 -0.5207 7.3454 -2.7827 H 1 noname 0.0280 94 H42 -2.2440 7.7273 -2.1131 H 1 noname 0.0280 95 H43 -7.1976 0.7963 6.0537 H 1 noname 0.2554 96 H44 -7.7959 1.7072 4.8158 H 1 noname 0.2554 97 H45 -8.0120 0.0721 4.8158 H 1 noname 0.2554 98 H46 2.5712 5.9321 2.4026 H 1 noname 0.0625 99 H47 3.0198 4.6755 1.0670 H 1 noname 0.0625 100 H48 5.2591 5.3704 2.4995 H 1 noname 0.0626 101 H49 3.1191 7.6974 -0.4085 H 1 noname 0.0626 102 H50 7.3271 6.6434 1.9964 H 1 noname 0.0622 103 H51 5.1871 8.9704 -0.9116 H 1 noname 0.0622 104 H52 7.2911 8.4434 0.2908 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 9 14 1 14 11 15 1 15 11 16 1 16 12 17 2 17 12 18 1 18 14 19 1 19 14 20 1 20 16 21 1 21 16 22 1 22 17 23 1 23 18 24 2 24 19 25 1 25 19 26 1 26 20 27 1 27 21 28 2 28 22 29 1 29 23 30 2 30 24 30 1 31 25 31 2 32 25 32 1 33 26 27 1 34 28 33 1 35 34 28 1 36 29 35 1 37 32 36 1 38 34 37 1 39 34 38 1 40 35 39 1 41 37 40 1 42 37 41 1 43 38 42 1 44 39 43 1 45 40 44 2 46 40 45 1 47 41 42 1 48 45 46 1 49 46 47 1 50 47 48 2 51 47 49 1 52 48 50 1 53 49 51 2 54 50 52 2 55 51 52 1 56 3 53 1 57 4 54 1 58 5 55 1 59 6 56 1 60 8 57 1 61 8 58 1 62 10 59 1 63 10 60 1 64 10 61 1 65 15 62 1 66 16 63 1 67 17 64 1 68 18 65 1 69 19 66 1 70 20 67 1 71 20 68 1 72 22 69 1 73 22 70 1 74 23 71 1 75 24 72 1 76 26 73 1 77 26 74 1 78 27 75 1 79 27 76 1 80 29 77 1 81 29 78 1 82 30 79 1 83 33 80 1 84 34 81 1 85 35 82 1 86 35 83 1 87 36 84 1 88 36 85 1 89 36 86 1 90 38 87 1 91 38 88 1 92 39 89 1 93 39 90 1 94 41 91 1 95 41 92 1 96 42 93 1 97 42 94 1 98 43 95 1 99 43 96 1 100 43 97 1 101 46 98 1 102 46 99 1 103 48 100 1 104 49 101 1 105 50 102 1 106 51 103 1 107 52 104 1 @SUBSTRUCTURE 1 noname 1