@MOLECULE DB01987 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 0.5649 -0.1135 0.6471 S.3 1 noname -0.2012 2 C1 2.0815 0.0900 -0.2319 C.2 1 noname 0.0796 3 C2 -0.1653 1.5005 0.5685 C.2 1 noname 0.1607 4 C3 1.9425 1.4614 -0.5194 C.2 1 noname 0.1826 5 C4 3.1415 -0.8598 -0.5571 C.3 1 noname 0.0122 6 N1 0.8270 2.1532 -0.1014 N.2 1 noname -0.0189 7 C5 2.9881 2.1552 -1.2658 C.3 1 noname 0.0879 8 C6 3.7282 -1.4315 0.7352 C.3 1 noname 0.0675 9 C7 0.7329 3.5599 -0.3247 C.3 1 noname 0.1779 10 O1 4.7591 -2.3553 0.4189 O.3 1 noname -0.1508 11 C8 1.3468 4.3567 0.7623 C.2 1 noname 0.0071 12 P1 5.3496 -2.9307 1.7196 P 1 noname 0.0400 13 C9 2.4581 5.1979 0.5259 C.2 1 noname 0.0621 14 C10 0.9004 4.2895 2.1077 C.2 1 noname 0.0345 15 O2 6.3951 -3.8676 1.3989 O.2 1 noname -0.1913 16 O3 4.2419 -3.6491 2.5124 O.3 1 noname -0.0947 17 O4 5.9297 -1.7857 2.5705 O.3 1 noname -0.1612 18 N2 3.0578 5.8838 1.5655 N.2 1 noname -0.2427 19 N3 2.9352 5.3319 -0.7191 N.3 1 noname -0.1112 20 N4 1.5270 4.9736 3.1155 N.2 1 noname -0.2660 21 P2 4.8324 -4.2245 3.8132 P 1 noname -0.0793 22 C11 2.6071 5.7726 2.8511 C.2 1 noname 0.0601 23 O5 3.7967 -4.8962 4.5545 O.2 1 noname -0.3168 24 O6 5.4125 -3.0795 4.6641 O.3 1 noname -0.3483 25 O7 5.9505 -5.2264 3.4702 O.3 1 noname -0.3168 26 C12 3.2702 6.4980 3.9308 C.3 1 noname 0.0662 27 H1 -1.0771 2.0094 0.8814 H 1 noname 0.1392 28 H2 2.6573 -1.6787 -1.0893 H 1 noname 0.0350 29 H3 3.9244 -0.2797 -1.0457 H 1 noname 0.0350 30 H4 3.6861 2.6183 -0.5683 H 1 noname 0.0337 31 H5 3.5215 1.4410 -1.8932 H 1 noname 0.0337 32 H6 2.5374 2.9242 -1.8932 H 1 noname 0.0337 33 H7 4.2197 -0.6194 1.2710 H 1 noname 0.0580 34 H8 2.9527 -2.0184 1.2274 H 1 noname 0.0580 35 H9 1.3202 3.7495 -1.2231 H 1 noname 0.0973 36 H10 -0.3339 3.7833 -0.3137 H 1 noname 0.0973 37 H11 0.0358 3.6840 2.3797 H 1 noname 0.0846 38 H12 5.8242 -1.9939 3.5017 H 1 noname 0.2283 39 H13 2.2982 5.3824 -1.5013 H 1 noname 0.1258 40 H14 3.9318 5.3824 -0.8753 H 1 noname 0.1258 41 H15 5.3071 -3.2876 5.5953 H 1 noname 0.1815 42 H16 3.7024 5.7867 4.6345 H 1 noname 0.0312 43 H17 4.0600 7.1244 3.5162 H 1 noname 0.0312 44 H18 2.5432 7.1244 4.4477 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 8 10 1 11 9 11 1 12 12 10 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 12 17 1 18 13 18 1 19 13 19 1 20 14 20 2 21 21 16 1 22 18 22 2 23 20 22 1 24 21 23 2 25 21 24 1 26 21 25 1 27 22 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 7 30 1 32 7 31 1 33 7 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 14 37 1 39 17 38 1 40 19 39 1 41 19 40 1 42 24 41 1 43 26 42 1 44 26 43 1 45 26 44 1 @SUBSTRUCTURE 1 noname 1