@MOLECULE 50315096 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.1771 6.2781 1.0833 O.2 1 noname -0.2543 2 C1 -0.2425 6.3585 2.2580 C.2 1 noname 0.1210 3 N1 -0.1202 7.5913 2.9056 N.3 1 noname -0.1180 4 N2 -0.7963 5.2142 2.8235 N.3 1 noname -0.1234 5 C2 0.4633 8.6160 2.2212 C.2 1 noname 0.0128 6 C3 -0.7348 4.0710 2.1062 C.2 1 noname -0.0027 7 C4 0.5081 9.8405 2.9439 C.2 1 noname 0.0221 8 C5 1.0222 8.6045 0.8882 C.2 1 noname -0.0159 9 C6 0.2894 3.7289 1.1290 C.2 1 noname -0.0217 10 C7 -1.8387 3.2304 2.4143 C.2 1 noname -0.0217 11 N3 1.0778 10.9023 2.3095 N.2 1 noname -0.2473 12 C8 1.6122 9.7141 0.2371 C.2 1 noname -0.0194 13 C9 0.1932 2.5069 0.4354 C.2 1 noname -0.0112 14 C10 -1.9239 2.0081 1.7308 C.2 1 noname -0.0112 15 C11 1.6060 10.8843 1.0435 C.2 1 noname -0.0041 16 C12 -0.9110 1.6591 0.7509 C.2 1 noname -0.0178 17 C13 -0.9890 0.4179 0.0720 C.2 1 noname 0.0824 18 N4 -2.0014 -0.4021 0.3900 N.2 1 noname -0.2153 19 N5 -0.1245 -0.0111 -0.8933 N.2 1 noname -0.2366 20 C14 -2.2068 -1.6140 -0.1675 C.2 1 noname 0.0994 21 C15 -0.2754 -1.2270 -1.4898 C.2 1 noname 0.0719 22 N6 -1.3078 -2.0270 -1.0915 N.2 1 noname -0.2231 23 N7 -3.3062 -2.3309 0.2057 N.3 1 noname -0.0525 24 C16 0.6204 -1.6259 -2.5943 C.3 1 noname 0.0868 25 C17 -3.1406 -3.6969 0.6717 C.3 1 noname 0.0380 26 C18 -4.5741 -1.6287 0.2853 C.3 1 noname 0.0299 27 C19 1.9709 -2.1804 -2.0204 C.3 1 noname -0.0195 28 C20 -0.1381 -2.4840 -3.6732 C.3 1 noname -0.0195 29 C21 -4.0093 -3.9673 1.9421 C.3 1 noname 0.0625 30 C22 -3.4920 -4.7500 -0.3954 C.3 1 noname -0.0468 31 C23 -5.0278 -1.6564 1.7744 C.3 1 noname 0.0600 32 C24 2.4956 -3.4180 -2.8106 C.3 1 noname 0.0474 33 C25 0.0885 -4.0005 -3.4050 C.3 1 noname 0.0474 34 O2 -4.4893 -2.7484 2.5885 O.3 1 noname -0.3783 35 O3 1.4808 -4.3957 -3.1992 O.3 1 noname -0.3812 36 H1 -0.4472 7.7388 3.8497 H 1 noname 0.1385 37 H2 -1.2331 5.2134 3.7341 H 1 noname 0.1385 38 H3 0.1172 9.9616 3.9541 H 1 noname 0.0856 39 H4 0.9963 7.6734 0.3221 H 1 noname 0.0640 40 H5 1.1302 4.3891 0.9162 H 1 noname 0.0639 41 H6 -2.5931 3.5131 3.1486 H 1 noname 0.0639 42 H7 2.0246 9.6721 -0.7710 H 1 noname 0.0639 43 H8 0.9382 2.2303 -0.3106 H 1 noname 0.0630 44 H9 -2.7585 1.3443 1.9561 H 1 noname 0.0630 45 H10 2.0286 11.8176 0.6713 H 1 noname 0.0839 46 H11 0.8926 -0.7175 -3.1317 H 1 noname 0.0386 47 H12 -2.0701 -3.7298 0.8746 H 1 noname 0.0493 48 H13 -4.3643 -0.5953 0.0095 H 1 noname 0.0459 49 H14 -5.2814 -2.2162 -0.3001 H 1 noname 0.0459 50 H15 2.7105 -1.3936 -2.1690 H 1 noname 0.0297 51 H16 1.7501 -2.5379 -1.0146 H 1 noname 0.0297 52 H17 -1.2032 -2.3009 -3.5307 H 1 noname 0.0297 53 H18 0.3283 -2.2672 -4.6342 H 1 noname 0.0297 54 H19 -4.9137 -4.4777 1.6110 H 1 noname 0.0582 55 H20 -3.3601 -4.4343 2.6827 H 1 noname 0.0582 56 H21 -3.8004 -5.6740 0.0938 H 1 noname 0.0247 57 H22 -4.3064 -4.3790 -1.0176 H 1 noname 0.0247 58 H23 -2.6180 -4.9425 -1.0176 H 1 noname 0.0247 59 H24 -4.6268 -0.7555 2.2387 H 1 noname 0.0580 60 H25 -6.1032 -1.8341 1.7687 H 1 noname 0.0580 61 H26 2.8821 -3.0440 -3.7587 H 1 noname 0.0566 62 H27 3.1500 -3.9677 -2.1341 H 1 noname 0.0566 63 H28 -0.3985 -4.2281 -2.4568 H 1 noname 0.0566 64 H29 -0.2094 -4.5279 -4.3112 H 1 noname 0.0566 @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 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 31 34 1 38 32 35 1 39 33 35 1 40 3 36 1 41 4 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 15 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1