@MOLECULE 50308783 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 11.0137 -3.5276 1.3007 O.2 1 noname -0.2544 2 C1 11.2833 -4.7351 1.1227 C.2 1 noname 0.1203 3 N1 10.2958 -5.6223 0.9403 N.3 1 noname -0.1235 4 N2 12.5599 -5.1424 1.1143 N.3 1 noname -0.1221 5 C2 9.0192 -5.2150 0.9487 C.2 1 noname -0.0032 6 C3 13.5474 -4.2552 1.2967 C.2 1 noname 0.0034 7 C4 8.0135 -6.1291 1.3987 C.2 1 noname -0.0218 8 C5 8.7233 -3.8852 0.5072 C.2 1 noname -0.0218 9 C6 14.8717 -4.6776 1.2880 C.2 1 noname -0.0163 10 C7 13.2476 -2.9124 1.4946 C.2 1 noname -0.0163 11 C8 6.6551 -5.6975 1.4108 C.2 1 noname -0.0117 12 C9 7.3601 -3.4650 0.5242 C.2 1 noname -0.0117 13 C10 15.8960 -3.7573 1.4772 C.2 1 noname 0.0027 14 C11 14.2720 -1.9921 1.6838 C.2 1 noname 0.0027 15 C12 6.3158 -4.3638 0.9781 C.2 1 noname -0.0180 16 C13 15.5962 -2.4146 1.6751 C.2 1 noname -0.0029 17 C14 4.9443 -3.9660 1.0138 C.2 1 noname 0.0790 18 C15 16.6206 -1.4943 1.8643 C.2 1 noname 0.0858 19 N3 4.6521 -2.6899 0.6572 N.2 1 noname -0.2469 20 N4 3.8853 -4.7708 1.3604 N.2 1 noname -0.2314 21 O2 16.3510 -0.2867 2.0423 O.2 1 noname -0.2587 22 O3 17.9067 -1.9046 1.8558 O.3 1 noname -0.2101 23 C16 3.3994 -2.1842 0.5794 C.2 1 noname 0.0924 24 C17 2.6065 -4.3046 1.3284 C.2 1 noname 0.1484 25 C18 18.9532 -0.9644 2.0491 C.3 1 noname 0.0457 26 N5 3.3104 -0.9434 0.0566 N.3 1 noname -0.0765 27 C19 2.3283 -3.0176 0.9327 C.2 1 noname 0.0329 28 N6 1.4283 -4.8682 1.6052 N.3 1 noname 0.0746 29 C20 3.2740 0.2309 0.9118 C.3 1 noname 0.0282 30 C21 3.5359 -0.8365 -1.3723 C.3 1 noname 0.0282 31 N7 1.0026 -2.8540 0.9573 N.2 1 noname -0.1448 32 N8 0.5053 -3.9808 1.3715 N.2 1 noname -0.2137 33 C22 1.2216 -6.1845 2.0664 C.3 1 noname -0.0043 34 C23 4.1579 1.4109 0.3829 C.3 1 noname 0.0599 35 C24 4.8606 -0.0562 -1.6045 C.3 1 noname 0.0599 36 C25 0.3492 -6.9446 1.0652 C.3 1 noname -0.0473 37 O4 5.0913 1.0551 -0.6939 O.3 1 noname -0.3786 38 H1 10.5137 -6.5980 0.7965 H 1 noname 0.1385 39 H2 12.7778 -6.1180 0.9705 H 1 noname 0.1385 40 H3 8.2771 -7.1349 1.7259 H 1 noname 0.0639 41 H4 9.5118 -3.2132 0.1685 H 1 noname 0.0639 42 H5 15.1068 -5.7306 1.1327 H 1 noname 0.0639 43 H6 12.2092 -2.5811 1.5015 H 1 noname 0.0639 44 H7 5.8793 -6.3842 1.7494 H 1 noname 0.0630 45 H8 7.1163 -2.4565 0.1901 H 1 noname 0.0630 46 H9 16.9345 -4.0886 1.4703 H 1 noname 0.0631 47 H10 14.0369 -0.9391 1.8391 H 1 noname 0.0631 48 H11 19.1169 -0.8174 3.1167 H 1 noname 0.0536 49 H12 19.8678 -1.3392 1.5895 H 1 noname 0.0536 50 H13 18.6782 -0.0151 1.5895 H 1 noname 0.0536 51 H14 2.2360 0.5617 0.8775 H 1 noname 0.0459 52 H15 3.7086 -0.1038 1.8537 H 1 noname 0.0459 53 H16 3.6764 -1.8573 -1.7279 H 1 noname 0.0459 54 H17 2.7143 -0.2332 -1.7583 H 1 noname 0.0459 55 H18 2.2092 -6.6456 2.0751 H 1 noname 0.0488 56 H19 0.6607 -6.0801 2.9951 H 1 noname 0.0488 57 H20 3.4805 2.1315 -0.0753 H 1 noname 0.0580 58 H21 4.8021 1.7165 1.2074 H 1 noname 0.0580 59 H22 5.6760 -0.7484 -1.3943 H 1 noname 0.0580 60 H23 4.7831 0.4129 -2.5854 H 1 noname 0.0580 61 H24 -0.3649 -7.5668 1.6047 H 1 noname 0.0247 62 H25 -0.1891 -6.2332 0.4389 H 1 noname 0.0247 63 H26 0.9802 -7.5752 0.4389 H 1 noname 0.0247 @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 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 32 2 39 33 36 1 40 34 37 1 41 35 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 25 48 1 53 25 49 1 54 25 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 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 36 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1