@MOLECULE 127409 63 67 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 0.0543 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 -0.2164 14 C10 1.8194 2.9278 2.8356 C.2 1 noname 0.0280 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 -0.2297 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 0.0050 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 -0.0085 22 C16 0.4002 3.7443 1.0507 C.2 1 noname -0.0015 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 0.0185 25 C19 0.0452 3.6605 -1.8722 C.2 1 noname -0.0196 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 -0.2564 29 C21 -0.1396 3.9395 -3.2514 C.2 1 noname -0.0272 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 0.0048 32 C23 11.0121 6.9578 -1.0204 C.3 1 noname -0.0131 33 C24 10.2650 5.6239 0.8133 C.3 1 noname -0.0131 34 C25 0.9118 4.6751 -5.3722 C.3 1 noname 0.0320 35 H1 4.7086 2.2101 0.0764 H 1 noname 0.0477 36 H2 5.7963 -0.4051 5.0486 H 1 noname 0.0404 37 H3 6.8677 0.9799 5.3678 H 1 noname 0.0404 38 H4 5.2022 0.9799 5.9957 H 1 noname 0.0404 39 H5 5.1219 4.3291 -0.1880 H 1 noname 0.0296 40 H6 6.3069 4.2988 1.2814 H 1 noname 0.0296 41 H7 6.5324 0.4216 0.3811 H 1 noname 0.0296 42 H8 6.3191 1.3601 -1.2431 H 1 noname 0.0296 43 H9 3.1325 1.5963 5.6767 H 1 noname 0.0857 44 H10 6.8007 4.1125 -1.6615 H 1 noname 0.0436 45 H11 7.6342 5.1397 -0.3145 H 1 noname 0.0436 46 H12 8.3530 1.8210 0.9387 H 1 noname 0.0436 47 H13 8.6372 1.1821 -0.8150 H 1 noname 0.0436 48 H14 -0.2396 3.5625 3.1038 H 1 noname 0.0646 49 H15 -0.5582 4.1340 0.7075 H 1 noname 0.0646 50 H16 3.4513 4.4079 -1.5659 H 1 noname 0.0846 51 H17 -0.8146 3.3122 -1.2998 H 1 noname 0.0630 52 H18 10.2432 4.8704 -2.4139 H 1 noname 0.0527 53 H19 8.8522 5.4923 -1.2992 H 1 noname 0.0527 54 H20 -1.1062 3.8277 -3.7426 H 1 noname 0.0641 55 H21 11.1280 7.6177 -0.1606 H 1 noname 0.0394 56 H22 11.9202 6.9832 -1.6228 H 1 noname 0.0394 57 H23 10.1670 7.2909 -1.6228 H 1 noname 0.0394 58 H24 10.1311 4.6044 1.1750 H 1 noname 0.0394 59 H25 10.9775 6.1455 1.4523 H 1 noname 0.0394 60 H26 9.3082 6.1455 0.8345 H 1 noname 0.0394 61 H27 0.8690 3.7445 -5.9381 H 1 noname 0.0295 62 H28 0.0055 5.2528 -5.5539 H 1 noname 0.0295 63 H29 1.7804 5.2528 -5.6881 H 1 noname 0.0295 @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 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 30 33 1 38 31 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 34 63 1 @SUBSTRUCTURE 1 noname 1