@MOLECULE DB02677 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 8.4965 -4.4615 3.1562 O.2 1 noname -0.2489 2 C1 7.4999 -4.6491 2.4255 C.2 1 noname 0.1448 3 O2 6.8155 -5.8102 2.5024 O.3 1 noname -0.2134 4 C2 7.0760 -3.6125 1.4887 C.3 1 noname 0.1112 5 N1 7.1204 -4.1396 0.1258 N.3 1 noname -0.3176 6 C3 5.6471 -3.1781 1.8212 C.3 1 noname 0.0381 7 O3 5.2348 -2.1699 0.9102 O.3 1 noname -0.4006 8 B1 3.8060 -1.7354 1.2427 B 1 noname -0.2589 9 O4 2.8679 -2.9388 1.1305 O.3 1 noname -0.4124 10 O5 3.7595 -1.1838 2.6690 O.3 1 noname -0.4124 11 C4 3.3298 -0.5711 0.1905 C.3 1 noname 0.1125 12 N2 4.1944 0.5380 0.2939 N.3 1 noname -0.0890 13 C5 1.9010 -0.1366 0.5230 C.3 1 noname -0.0221 14 C6 5.2904 0.6070 -0.4739 C.2 1 noname 0.0322 15 C7 1.4771 0.9000 -0.4137 C.2 1 noname -0.0410 16 O6 6.0569 1.5901 -0.3822 O.2 1 noname -0.2991 17 C8 5.5894 -0.4662 -1.4175 C.3 1 noname 0.0094 18 C9 1.7049 2.2390 -0.1183 C.2 1 noname -0.0373 19 C10 0.8457 0.5479 -1.6009 C.2 1 noname -0.0522 20 C11 1.3013 3.2259 -1.0101 C.2 1 noname -0.0397 21 C12 2.3363 2.5911 1.0689 C.2 1 noname -0.0462 22 C13 0.4421 1.5347 -2.4927 C.2 1 noname -0.0553 23 C14 0.6699 2.8737 -2.1973 C.2 1 noname -0.0471 24 C15 1.5291 4.5649 -0.7147 C.2 1 noname -0.0474 25 C16 2.5641 3.9301 1.3643 C.2 1 noname -0.0567 26 C17 2.1605 4.9170 0.4725 C.2 1 noname -0.0569 27 H1 6.6794 -6.0410 3.4242 H 1 noname 0.2213 28 H2 7.7808 -2.7839 1.5575 H 1 noname 0.0594 29 H3 6.2615 -4.3217 -0.3735 H 1 noname 0.1192 30 H4 8.0099 -4.3217 -0.3165 H 1 noname 0.1192 31 H5 4.9854 -4.0245 1.6373 H 1 noname 0.0548 32 H6 5.6592 -2.6983 2.7999 H 1 noname 0.0548 33 H7 2.6308 -3.2429 2.0097 H 1 noname 0.1620 34 H8 3.7392 -1.9127 3.2935 H 1 noname 0.1620 35 H9 3.3923 -0.8397 -0.8640 H 1 noname 0.0284 36 H10 4.0245 1.3012 0.9333 H 1 noname 0.1283 37 H11 1.2470 -0.9896 0.3422 H 1 noname 0.0307 38 H12 1.9208 0.3365 1.5048 H 1 noname 0.0307 39 H13 5.8421 -1.3732 -0.8682 H 1 noname 0.0324 40 H14 4.7174 -0.6522 -2.0444 H 1 noname 0.0324 41 H15 6.4320 -0.1745 -2.0444 H 1 noname 0.0324 42 H16 0.6670 -0.5022 -1.8325 H 1 noname 0.0625 43 H17 2.6528 1.8172 1.7682 H 1 noname 0.0629 44 H18 -0.0530 1.2586 -3.4237 H 1 noname 0.0622 45 H19 0.3534 3.6476 -2.8966 H 1 noname 0.0629 46 H20 1.2127 5.3388 -1.4140 H 1 noname 0.0629 47 H21 3.0593 4.2063 2.2952 H 1 noname 0.0622 48 H22 2.3392 5.9670 0.7041 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 14 16 2 16 14 17 1 17 15 18 1 18 15 19 2 19 18 20 1 20 18 21 2 21 19 22 1 22 20 23 1 23 20 24 2 24 21 25 1 25 22 23 2 26 24 26 1 27 25 26 2 28 3 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 17 39 1 41 17 40 1 42 17 41 1 43 19 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 24 46 1 48 25 47 1 49 26 48 1 @SUBSTRUCTURE 1 noname 1