@MOLECULE DB01603 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.7321 -0.7408 1.0923 S.3 1 noname -0.1316 2 C1 1.3657 -1.9291 1.2398 C.3 1 noname 0.0376 3 C2 1.8360 0.7217 0.4527 C.3 1 noname 0.0887 4 C3 0.1686 -0.9672 1.4502 C.3 1 noname 0.1181 5 C4 1.5419 -2.8699 2.4357 C.3 1 noname -0.0486 6 C5 1.4588 -2.7042 -0.0786 C.3 1 noname -0.0486 7 N1 0.6184 0.3688 1.1643 N.3 1 noname -0.0432 8 C6 1.6202 1.9626 1.4035 C.3 1 noname 0.1137 9 C7 -1.1916 -1.3559 1.0483 C.2 1 noname 0.1448 10 C8 0.3253 1.5054 1.7556 C.2 1 noname 0.0603 11 N2 2.4985 1.9801 2.5271 N.3 1 noname -0.0637 12 O1 -2.0785 -1.4701 1.9184 O.2 1 noname -0.2489 13 O2 -1.5320 -1.5997 -0.2225 O.3 1 noname -0.2134 14 O3 -0.5429 1.9646 2.5093 O.2 1 noname -0.2864 15 C9 3.1521 3.0509 3.0271 C.2 1 noname 0.0347 16 O4 2.9557 4.1208 2.4011 O.2 1 noname -0.2901 17 C10 4.0128 2.9691 4.1697 C.2 1 noname 0.0381 18 C11 4.6835 4.1199 4.7584 C.2 1 noname 0.0439 19 C12 4.2533 1.6768 4.7811 C.2 1 noname 0.0439 20 O5 4.7687 5.4825 4.5443 O.3 1 noname -0.2677 21 C13 5.5154 3.9476 5.8865 C.2 1 noname -0.0309 22 O6 3.7425 0.4842 4.3928 O.3 1 noname -0.2677 23 C14 5.0860 1.5408 5.9019 C.2 1 noname -0.0309 24 C15 4.1727 6.3273 3.5683 C.3 1 noname 0.0423 25 C16 5.7176 2.6726 6.4638 C.2 1 noname -0.0306 26 C17 2.5132 0.2543 5.0653 C.3 1 noname 0.0423 27 H1 2.0767 0.9792 -0.5787 H 1 noname 0.0611 28 H2 -0.1626 -0.9502 2.4885 H 1 noname 0.0595 29 H3 1.4917 -3.9040 2.0949 H 1 noname 0.0245 30 H4 2.5102 -2.6875 2.9018 H 1 noname 0.0245 31 H5 0.7492 -2.6875 3.1613 H 1 noname 0.0245 32 H6 1.4443 -3.7745 0.1274 H 1 noname 0.0245 33 H7 0.6114 -2.4448 -0.7132 H 1 noname 0.0245 34 H8 2.3870 -2.4448 -0.5878 H 1 noname 0.0245 35 H9 1.7438 2.9963 1.0805 H 1 noname 0.0592 36 H10 2.6808 1.1253 3.0332 H 1 noname 0.1322 37 H11 -1.5708 -2.5479 -0.3671 H 1 noname 0.2213 38 H12 6.0112 4.8160 6.3203 H 1 noname 0.0650 39 H13 5.2427 0.5538 6.3370 H 1 noname 0.0650 40 H14 3.6137 7.1196 4.0662 H 1 noname 0.0535 41 H15 4.9509 6.7680 2.9453 H 1 noname 0.0535 42 H16 3.4965 5.7418 2.9453 H 1 noname 0.0535 43 H17 6.3580 2.5625 7.3389 H 1 noname 0.0624 44 H18 2.6770 0.2849 6.1425 H 1 noname 0.0535 45 H19 1.7958 1.0255 4.7848 H 1 noname 0.0535 46 H20 2.1231 -0.7241 4.7848 H 1 noname 0.0535 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 1 17 15 16 2 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 2 25 20 24 1 26 21 25 2 27 22 26 1 28 23 25 1 29 3 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 6 34 1 37 8 35 1 38 11 36 1 39 13 37 1 40 21 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1