@MOLECULE DB01763 76 80 1 SMALL USER_CHARGES @ATOM 1 S1 10.3400 5.9411 12.3533 S.3 1 noname -0.7437 2 C1 10.9984 4.7141 11.3780 C.2 1 noname -0.1092 3 N1 12.2480 4.4651 11.4236 N.2 1 noname -0.3054 4 C2 10.1921 3.9981 10.5493 C.2 1 noname 0.0493 5 C3 10.6944 3.4548 9.3197 C.2 1 noname 0.1558 6 C4 8.8059 3.7632 10.8822 C.2 1 noname -0.0049 7 N2 9.8209 2.7288 8.5082 N.2 1 noname -0.0326 8 C5 7.9324 3.0132 10.0246 C.2 1 noname 0.0320 9 C6 8.4752 2.5043 8.8123 C.2 1 noname 0.1431 10 C7 10.3460 2.1954 7.3053 C.3 1 noname 0.1745 11 O1 9.6321 2.7494 6.2016 O.3 1 noname -0.3196 12 C8 10.1894 0.6615 7.2672 C.3 1 noname 0.1595 13 C9 9.9021 1.7688 5.2304 C.3 1 noname 0.1173 14 O2 11.4539 0.0544 7.3985 O.3 1 noname -0.3813 15 C10 9.5928 0.4350 5.9017 C.3 1 noname 0.1174 16 C11 9.0604 2.0318 3.9977 C.3 1 noname 0.0917 17 O3 10.2819 -0.6118 5.2396 O.3 1 noname -0.3871 18 O4 9.3801 1.0652 3.0073 O.3 1 noname -0.1456 19 P1 8.5376 1.3973 1.7111 P 1 noname 0.0671 20 O5 8.8581 0.3759 0.6981 O.2 1 noname -0.1856 21 O6 6.9808 1.3808 2.0705 O.3 1 noname -0.0270 22 O7 8.9723 2.8316 1.1850 O.3 1 noname -0.1575 23 P2 6.0813 1.7349 0.8055 P 1 noname 0.0671 24 O8 4.6651 1.7101 1.1997 O.2 1 noname -0.1856 25 O9 6.3882 0.6396 -0.3010 O.3 1 noname -0.1456 26 O10 6.4767 3.1801 0.2773 O.3 1 noname -0.1575 27 C12 5.6710 0.9700 -1.4742 C.3 1 noname 0.0915 28 C13 5.9516 -0.0864 -2.5293 C.3 1 noname 0.1130 29 O11 5.5937 -1.3736 -2.0377 O.3 1 noname -0.3482 30 C14 5.0955 0.2094 -3.7573 C.3 1 noname 0.1140 31 C15 5.3938 -2.1108 -3.2374 C.3 1 noname 0.1603 32 O12 5.9185 0.7499 -4.7823 O.3 1 noname -0.3873 33 C16 4.5481 -1.1679 -4.1152 C.3 1 noname 0.1449 34 N3 4.8852 -3.4193 -2.9339 N.3 1 noname 0.0257 35 O13 4.6943 -1.4994 -5.4892 O.3 1 noname -0.1471 36 C17 5.5411 -4.3118 -2.1530 C.2 1 noname 0.1238 37 C18 3.7240 -3.9930 -3.3196 C.2 1 noname -0.0362 38 P3 3.9405 -0.4678 -6.3491 P 1 noname 0.0169 39 N4 6.7447 -4.2441 -1.5218 N.2 1 noname -0.2441 40 C19 4.6950 -5.4230 -2.0650 C.2 1 noname 0.0254 41 N5 3.5980 -5.2286 -2.7883 N.2 1 noname -0.2172 42 O14 4.0886 -0.8037 -7.7415 O.2 1 noname -0.1962 43 O15 2.4469 -0.4802 -5.9740 O.3 1 noname -0.1643 44 O16 4.5220 0.9353 -6.0948 O.3 1 noname -0.1643 45 C20 7.1554 -5.2999 -0.7446 C.2 1 noname 0.0503 46 C21 5.1166 -6.5077 -1.2578 C.2 1 noname 0.0729 47 N6 6.3291 -6.3910 -0.6337 N.2 1 noname -0.2575 48 N7 4.3593 -7.6034 -1.1112 N.3 1 noname -0.1031 49 H1 12.5446 4.4060 12.3872 H 1 noname 0.1854 50 H2 11.7290 3.5922 9.0054 H 1 noname 0.1270 51 H3 8.4052 4.1657 11.8125 H 1 noname 0.0633 52 H4 6.8892 2.8356 10.2860 H 1 noname 0.0680 53 H5 7.8575 1.9400 8.1136 H 1 noname 0.1263 54 H6 11.3833 2.5271 7.2598 H 1 noname 0.1331 55 H7 9.6321 0.1882 8.0756 H 1 noname 0.0724 56 H8 10.9475 1.8350 4.9288 H 1 noname 0.0659 57 H9 11.6651 -0.0469 8.3295 H 1 noname 0.2110 58 H10 8.5555 0.1010 5.8808 H 1 noname 0.0659 59 H11 8.0170 1.8551 4.2586 H 1 noname 0.0605 60 H12 9.3631 2.9931 3.5823 H 1 noname 0.0605 61 H13 10.6699 -1.2013 5.8904 H 1 noname 0.2106 62 H14 9.1468 3.4075 1.9330 H 1 noname 0.2283 63 H15 6.6357 3.7615 1.0245 H 1 noname 0.2283 64 H16 4.6170 0.9077 -1.2033 H 1 noname 0.0605 65 H17 6.0898 1.9150 -1.8201 H 1 noname 0.0605 66 H18 7.0166 -0.1326 -2.7566 H 1 noname 0.0657 67 H19 4.3286 0.9768 -3.6524 H 1 noname 0.0658 68 H20 6.3159 -2.4076 -3.7371 H 1 noname 0.0853 69 H21 6.3193 0.0345 -5.2814 H 1 noname 0.2106 70 H22 3.4649 -1.2404 -4.0178 H 1 noname 0.0688 71 H23 2.9880 -3.5225 -3.9716 H 1 noname 0.1016 72 H24 2.3570 -0.4810 -5.0183 H 1 noname 0.2283 73 H25 4.5856 1.0889 -5.1493 H 1 noname 0.2283 74 H26 8.1147 -5.2726 -0.2279 H 1 noname 0.1062 75 H27 3.3544 -7.5190 -1.0559 H 1 noname 0.1258 76 H28 4.7935 -8.5136 -1.0559 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 10 7 1 10 8 9 1 11 10 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 15 1 18 15 17 1 19 16 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 19 22 1 24 21 23 1 25 23 24 2 26 23 25 1 27 23 26 1 28 25 27 1 29 28 27 1 30 28 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 30 33 1 35 31 34 1 36 31 33 1 37 33 35 1 38 34 36 1 39 34 37 1 40 35 38 1 41 36 39 2 42 36 40 1 43 37 41 2 44 38 42 2 45 38 43 1 46 38 44 1 47 39 45 1 48 40 46 2 49 40 41 1 50 45 47 2 51 46 48 1 52 46 47 1 53 3 49 1 54 5 50 1 55 6 51 1 56 8 52 1 57 9 53 1 58 10 54 1 59 12 55 1 60 13 56 1 61 14 57 1 62 15 58 1 63 16 59 1 64 16 60 1 65 17 61 1 66 22 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 28 66 1 71 30 67 1 72 31 68 1 73 32 69 1 74 33 70 1 75 37 71 1 76 43 72 1 77 44 73 1 78 45 74 1 79 48 75 1 80 48 76 1 @SUBSTRUCTURE 1 noname 1