@MOLECULE DB07067 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 3.4192 3.0967 -1.2117 S 1 noname -0.0291 2 O1 3.4214 4.0717 0.0443 O.2 1 noname -0.1966 3 O2 4.9175 2.7774 -1.6374 O.2 1 noname -0.1966 4 C1 2.6111 1.6242 -0.7973 C.2 1 noname 0.0333 5 C2 2.5612 3.8866 -2.5829 C.3 1 noname 0.0505 6 C3 1.8914 0.9269 -1.8203 C.2 1 noname 0.0257 7 C4 2.6913 1.1561 0.5532 C.2 1 noname 0.0257 8 C5 1.2031 -0.2685 -1.4649 C.2 1 noname 0.0085 9 C6 1.9903 -0.0424 0.8998 C.2 1 noname 0.0085 10 C7 1.2246 -0.7374 -0.1015 C.2 1 noname 0.0160 11 C8 0.3412 -1.7879 0.2476 C.2 1 noname 0.1414 12 N1 -0.2309 -2.6597 -0.6073 N.2 1 noname -0.1097 13 N2 -0.2104 -1.9616 1.4619 N.2 1 noname -0.1236 14 O3 -1.1471 -3.3272 0.0292 O.3 1 noname -0.2826 15 C9 -1.1539 -2.8945 1.3058 C.2 1 noname 0.1567 16 C10 -2.0409 -3.3901 2.3806 C.3 1 noname 0.0471 17 C11 -1.8228 -4.8996 2.6329 C.3 1 noname 0.0894 18 C12 -3.5090 -3.0661 2.0283 C.3 1 noname -0.0528 19 N3 -2.6599 -5.4405 3.7073 N.3 1 noname -0.3197 20 C13 -0.3445 -5.1812 2.9874 C.2 1 noname 0.0508 21 O4 0.5222 -4.2942 2.8300 O.2 1 noname -0.2892 22 N4 0.0332 -6.5060 3.5128 N.3 1 noname -0.0644 23 C14 1.5003 -6.5983 3.4756 C.3 1 noname 0.0059 24 C15 -0.3839 -7.6685 2.7029 C.3 1 noname 0.0059 25 C16 1.9036 -7.2163 2.1302 C.3 1 noname -0.0387 26 C17 0.7211 -8.0928 1.7425 C.3 1 noname -0.0387 27 H1 2.1489 3.1225 -3.2420 H 1 noname 0.0430 28 H2 1.7532 4.5077 -2.1965 H 1 noname 0.0430 29 H3 3.2621 4.5077 -3.1406 H 1 noname 0.0430 30 H4 1.8679 1.2972 -2.8452 H 1 noname 0.0639 31 H5 3.2717 1.6989 1.2993 H 1 noname 0.0639 32 H6 0.6625 -0.8218 -2.2328 H 1 noname 0.0630 33 H7 2.0392 -0.4234 1.9199 H 1 noname 0.0630 34 H8 -1.7602 -2.8568 3.2888 H 1 noname 0.0409 35 H9 -2.1461 -5.4246 1.7340 H 1 noname 0.0567 36 H10 -4.0834 -2.9394 2.9460 H 1 noname 0.0239 37 H11 -3.5482 -2.1461 1.4451 H 1 noname 0.0239 38 H12 -3.9318 -3.8842 1.4451 H 1 noname 0.0239 39 H13 -2.2584 -5.6268 4.6151 H 1 noname 0.1191 40 H14 -3.6383 -5.6268 3.5399 H 1 noname 0.1191 41 H15 1.8731 -5.5743 3.4969 H 1 noname 0.0435 42 H16 1.7839 -7.2980 4.2618 H 1 noname 0.0435 43 H17 -0.5249 -8.4877 3.4081 H 1 noname 0.0435 44 H18 -1.2197 -7.3232 2.0944 H 1 noname 0.0435 45 H19 1.9734 -6.4114 1.3985 H 1 noname 0.0280 46 H20 2.7580 -7.8705 2.3039 H 1 noname 0.0280 47 H21 0.9825 -9.1268 1.9671 H 1 noname 0.0280 48 H22 0.4144 -7.8149 0.7341 H 1 noname 0.0280 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 20 21 2 23 20 22 1 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 26 1 29 5 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1