@MOLECULE 127368 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 7.3065 1.1740 2.7069 O.2 1 noname -0.2509 2 C1 6.1058 1.4893 2.8537 C.2 1 noname 0.1315 3 N1 5.3345 2.0760 1.8976 N.3 1 noname -0.0966 4 N2 5.3933 1.2966 3.9798 N.3 1 noname -0.1028 5 C2 4.1091 2.2732 2.4336 C.2 1 noname 0.0661 6 C3 5.6814 2.3910 0.5336 C.3 1 noname 0.0261 7 C4 4.1786 1.8075 3.7530 C.2 1 noname 0.0538 8 C5 5.8402 0.6777 5.1652 C.3 1 noname 0.0008 9 C6 2.9046 2.7891 1.9127 C.2 1 noname 0.0544 10 C7 5.9985 3.9140 0.3094 C.3 1 noname -0.0232 11 C8 6.5983 1.3480 -0.1895 C.3 1 noname -0.0232 12 C9 3.0959 1.9356 4.6415 C.2 1 noname 0.0381 13 N3 2.6907 3.1077 0.6037 N.2 1 noname -0.2159 14 C10 1.8194 2.9278 2.8356 C.2 1 noname 0.0284 15 C11 7.1937 4.2003 -0.6486 C.3 1 noname 0.0073 16 C12 8.0833 1.8103 -0.1174 C.3 1 noname 0.0073 17 N4 1.9640 2.5203 4.1373 N.2 1 noname -0.2296 18 C13 1.4767 3.5526 0.1527 C.2 1 noname 0.0261 19 C14 0.5802 3.4249 2.3987 C.2 1 noname 0.0051 20 N5 8.3179 3.2105 -0.5895 N.3 1 noname -0.0655 21 C15 1.3231 3.8244 -1.2207 C.2 1 noname -0.0027 22 C16 0.4002 3.7443 1.0507 C.2 1 noname -0.0011 23 C17 9.5489 3.5845 -0.9642 C.2 1 noname 0.0491 24 C18 2.4563 4.2679 -1.9884 C.2 1 noname 0.0165 25 C19 0.0452 3.6605 -1.8722 C.2 1 noname -0.0083 26 O2 10.4921 2.7656 -0.9181 O.2 1 noname -0.2904 27 C20 9.7883 4.9486 -1.4265 C.3 1 noname 0.0722 28 N6 2.2497 4.5228 -3.3252 N.2 1 noname -0.2409 29 C21 -0.1396 3.9395 -3.2514 C.2 1 noname 0.0072 30 N7 10.7724 5.5919 -0.5575 N.3 1 noname -0.3010 31 C22 1.0195 4.3739 -3.9476 C.2 1 noname 0.0346 32 C23 -1.1859 3.3445 -3.9467 C.2 1 noname -0.0389 33 C24 11.0121 6.9578 -1.0204 C.3 1 noname -0.0131 34 C25 10.2650 5.6239 0.8133 C.3 1 noname -0.0131 35 C26 0.9238 4.6335 -5.3098 C.2 1 noname -0.0151 36 C27 -1.0976 3.1748 -5.3235 C.2 1 noname -0.0590 37 C28 -0.1500 4.0063 -6.0227 C.2 1 noname -0.0514 38 H1 4.7086 2.2101 0.0764 H 1 noname 0.0477 39 H2 5.7963 -0.4051 5.0486 H 1 noname 0.0404 40 H3 6.8677 0.9799 5.3678 H 1 noname 0.0404 41 H4 5.2022 0.9799 5.9957 H 1 noname 0.0404 42 H5 5.1219 4.3291 -0.1880 H 1 noname 0.0296 43 H6 6.3069 4.2988 1.2814 H 1 noname 0.0296 44 H7 6.5324 0.4216 0.3811 H 1 noname 0.0296 45 H8 6.3191 1.3601 -1.2431 H 1 noname 0.0296 46 H9 3.1325 1.5963 5.6767 H 1 noname 0.0857 47 H10 6.8007 4.1125 -1.6615 H 1 noname 0.0436 48 H11 7.6342 5.1397 -0.3145 H 1 noname 0.0436 49 H12 8.3530 1.8210 0.9387 H 1 noname 0.0436 50 H13 8.6372 1.1821 -0.8150 H 1 noname 0.0436 51 H14 -0.2396 3.5625 3.1038 H 1 noname 0.0646 52 H15 -0.5582 4.1340 0.7075 H 1 noname 0.0646 53 H16 3.4513 4.4079 -1.5659 H 1 noname 0.0846 54 H17 -0.8146 3.3122 -1.2998 H 1 noname 0.0637 55 H18 10.2432 4.8704 -2.4139 H 1 noname 0.0527 56 H19 8.8522 5.4923 -1.2992 H 1 noname 0.0527 57 H20 -2.0755 3.0111 -3.4124 H 1 noname 0.0629 58 H21 11.1280 7.6177 -0.1606 H 1 noname 0.0394 59 H22 11.9202 6.9832 -1.6228 H 1 noname 0.0394 60 H23 10.1670 7.2909 -1.6228 H 1 noname 0.0394 61 H24 10.1311 4.6044 1.1750 H 1 noname 0.0394 62 H25 10.9775 6.1455 1.4523 H 1 noname 0.0394 63 H26 9.3082 6.1455 0.8345 H 1 noname 0.0394 64 H27 1.6485 5.2904 -5.7909 H 1 noname 0.0645 65 H28 -1.7292 2.4390 -5.8214 H 1 noname 0.0622 66 H29 -0.2460 4.1619 -7.0972 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 28 31 1 35 29 32 2 36 29 31 1 37 30 33 1 38 30 34 1 39 31 35 2 40 32 36 1 41 35 37 1 42 36 37 2 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 19 51 1 57 22 52 1 58 24 53 1 59 25 54 1 60 27 55 1 61 27 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 68 34 63 1 69 35 64 1 70 36 65 1 71 37 66 1 @SUBSTRUCTURE 1 noname 1