@MOLECULE 91864430 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 4.7960 -7.5696 6.4661 S 1 noname -0.0930 2 S2 0.4099 0.1331 3.1511 S 1 noname -0.0930 3 S3 4.1696 -6.4195 10.6001 S.3 1 noname -0.1788 4 S4 -3.3391 2.3198 3.2600 S.3 1 noname -0.1788 5 O1 6.3332 -7.1092 6.4076 O.2 1 noname -0.1940 6 O2 4.7419 -9.1550 6.7578 O.2 1 noname -0.1940 7 O3 0.8191 0.4384 1.6199 O.2 1 noname -0.1940 8 O4 1.2386 1.0692 4.1640 O.2 1 noname -0.1940 9 N1 1.2690 -5.5258 4.5732 N.3 1 noname -0.1502 10 N2 2.3587 -6.2999 1.2267 N.3 1 noname -0.1502 11 N3 4.0737 -6.7742 7.8019 N.3 1 noname 0.1248 12 N4 -1.2406 0.4803 3.4410 N.3 1 noname 0.1248 13 N5 5.6739 -7.8202 9.2695 N.2 1 noname -0.2129 14 N6 -1.1492 2.5649 2.2326 N.2 1 noname -0.2129 15 C1 3.2765 -4.1543 2.8631 C.3 1 noname 0.0450 16 C2 3.4763 -5.5679 3.2148 C.2 1 noname -0.0384 17 C3 2.0311 -3.5672 3.4209 C.2 1 noname -0.0384 18 C4 4.1051 -5.8592 4.4591 C.2 1 noname 0.0125 19 C5 1.8248 -2.2114 3.0748 C.2 1 noname 0.0125 20 C6 0.6589 -1.5538 3.5549 C.2 1 noname -0.0164 21 C7 4.0214 -7.1939 4.9373 C.2 1 noname -0.0164 22 C8 1.0594 -4.2431 4.2468 C.2 1 noname -0.0027 23 C9 2.8661 -6.5976 2.4306 C.2 1 noname -0.0027 24 C10 3.3486 -8.2082 4.1935 C.2 1 noname 0.0075 25 C11 -0.2967 -2.2326 4.3638 C.2 1 noname 0.0075 26 C12 2.7919 -7.9313 2.9131 C.2 1 noname -0.0448 27 C13 -0.1087 -3.5983 4.7248 C.2 1 noname -0.0448 28 C14 -1.7567 1.6343 2.9936 C.2 1 noname 0.1022 29 C15 4.6158 -7.0185 9.0091 C.2 1 noname 0.1022 30 C16 5.4007 -7.2539 11.5525 C.2 1 noname 0.0337 31 C17 -3.2004 3.7647 2.2540 C.2 1 noname 0.0337 32 C18 6.0922 -7.9568 10.5535 C.2 1 noname 0.0311 33 C19 -1.8632 3.6713 1.8556 C.2 1 noname 0.0311 34 H1 4.1346 -3.5717 3.1983 H 1 noname 0.0366 35 H2 3.1812 -4.0281 1.7847 H 1 noname 0.0366 36 H3 2.4991 -1.7151 2.4922 H 1 noname 0.0643 37 H4 4.5965 -5.1373 4.9862 H 1 noname 0.0643 38 H5 3.2652 -9.1463 4.5852 H 1 noname 0.0639 39 H6 -1.1259 -1.7352 4.6886 H 1 noname 0.0639 40 H7 -0.7877 -4.0920 5.3042 H 1 noname 0.0639 41 H8 2.3535 -8.6674 2.3596 H 1 noname 0.0639 42 H9 0.5380 -5.8422 5.1267 H 1 noname 0.1242 43 H10 2.1025 -5.6026 5.0634 H 1 noname 0.1242 44 H11 1.9845 -7.1004 0.8266 H 1 noname 0.1242 45 H12 1.6623 -5.6320 1.3254 H 1 noname 0.1242 46 H13 3.1258 -6.9784 7.8258 H 1 noname 0.1530 47 H14 -1.4291 0.3875 4.3880 H 1 noname 0.1530 48 H15 -3.9007 4.4707 2.0269 H 1 noname 0.0756 49 H16 5.5652 -7.2312 12.5589 H 1 noname 0.0756 50 H17 -1.4307 4.4082 1.2985 H 1 noname 0.0848 51 H18 6.8864 -8.5533 10.7858 H 1 noname 0.0848 @BOND 1 1 5 2 2 1 6 2 3 1 11 1 4 1 21 1 5 2 7 2 6 2 8 2 7 2 12 1 8 2 20 1 9 3 29 1 10 3 30 1 11 4 28 1 12 4 31 1 13 9 22 1 14 9 42 1 15 9 43 1 16 10 23 1 17 10 44 1 18 10 45 1 19 11 29 1 20 11 46 1 21 12 28 1 22 12 47 1 23 13 29 2 24 13 32 1 25 14 28 2 26 14 33 1 27 15 16 1 28 15 17 1 29 15 34 1 30 15 35 1 31 16 18 1 32 16 23 2 33 17 19 1 34 17 22 2 35 18 21 2 36 18 37 1 37 19 20 2 38 19 36 1 39 20 25 1 40 21 24 1 41 22 27 1 42 23 26 1 43 24 26 2 44 24 38 1 45 25 27 2 46 25 39 1 47 26 41 1 48 27 40 1 49 30 32 2 50 30 49 1 51 31 33 2 52 31 48 1 53 32 51 1 54 33 50 1 @SUBSTRUCTURE 1 noname 1