@MOLECULE 76962088 34 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.2326 4.3625 -1.9475 O.2 1 noname -0.2885 2 O2 3.2927 3.4105 0.6885 O.3 1 noname -0.3861 3 N1 1.5044 5.8212 -2.3832 N.3 1 noname -0.0638 4 N2 0.8662 4.9164 0.4985 N.3 1 noname -0.3179 5 N3 -0.4444 0.7967 2.6966 N.2 1 noname -0.2534 6 C1 -0.2727 5.6464 -3.5895 C.3 1 noname -0.0387 7 C2 0.8792 6.0662 -4.5271 C.3 1 noname -0.0387 8 C3 2.0934 6.2835 -3.6166 C.3 1 noname 0.0059 9 C4 0.1288 6.2596 -2.2750 C.3 1 noname 0.0059 10 C5 2.0836 4.8016 -1.6386 C.2 1 noname 0.0519 11 C6 1.3347 4.0518 -0.6053 C.3 1 noname 0.1096 12 C7 2.1438 2.8788 0.0356 C.3 1 noname 0.1028 13 C8 1.2705 2.1308 0.9713 C.2 1 noname -0.0213 14 C9 0.5175 1.0360 0.5139 C.2 1 noname -0.0135 15 C10 1.1269 2.5569 2.3054 C.2 1 noname -0.0135 16 C11 -0.3376 0.3694 1.4119 C.2 1 noname 0.0007 17 C12 0.2531 1.8611 3.1614 C.2 1 noname 0.0007 18 H1 -1.2489 6.0162 -3.8927 H 1 noname 0.0280 19 H2 0.5881 6.9956 -5.0163 H 1 noname 0.0280 20 H3 1.0706 5.2615 -5.2426 H 1 noname 0.0280 21 H4 -0.3219 4.5516 -3.4719 H 1 noname 0.0280 22 H5 -0.5205 5.8018 -1.5114 H 1 noname 0.0435 23 H6 0.0145 7.3692 -2.2631 H 1 noname 0.0435 24 H7 2.4101 7.3489 -3.5830 H 1 noname 0.0435 25 H8 2.9389 5.6827 -3.9698 H 1 noname 0.0435 26 H9 0.4935 3.6075 -1.1653 H 1 noname 0.0591 27 H10 2.5078 2.1999 -0.7441 H 1 noname 0.0673 28 H11 0.2800 5.6557 0.1580 H 1 noname 0.1192 29 H12 0.3465 4.3536 1.1750 H 1 noname 0.1192 30 H13 3.8057 2.6801 1.0933 H 1 noname 0.2110 31 H14 0.5713 0.7205 -0.4540 H 1 noname 0.0642 32 H15 1.6257 3.3684 2.6651 H 1 noname 0.0642 33 H16 -0.8769 -0.4294 1.1025 H 1 noname 0.0839 34 H17 0.1456 2.1597 4.1240 H 1 noname 0.0839 @BOND 1 1 10 2 2 12 2 1 3 2 30 1 4 3 8 1 5 3 9 1 6 3 10 1 7 11 4 1 8 4 28 1 9 4 29 1 10 5 16 2 11 5 17 1 12 6 7 1 13 6 9 1 14 6 18 1 15 6 21 1 16 7 8 1 17 7 19 1 18 7 20 1 19 8 24 1 20 8 25 1 21 9 22 1 22 9 23 1 23 10 11 1 24 11 12 1 25 11 26 1 26 12 13 1 27 12 27 1 28 13 14 2 29 13 15 1 30 14 16 1 31 14 31 1 32 15 17 2 33 15 32 1 34 16 33 1 35 17 34 1 @SUBSTRUCTURE 1 noname 1