@MOLECULE 86280646 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.8336 3.0639 0.5845 S 1 noname -0.0940 2 O1 0.5611 2.7361 2.1358 O.2 1 noname -0.1950 3 O2 2.2063 3.9017 0.5115 O.2 1 noname -0.1950 4 O3 -1.5576 4.8025 3.6959 O.3 1 noname -0.2247 5 O4 -2.8162 4.6220 2.2234 O.2 1 noname -0.2556 6 O5 -2.2982 -1.1104 -0.6970 O.3 1 noname -0.2190 7 O6 -0.8460 -2.7278 -1.1858 O.2 1 noname -0.2596 8 N1 -0.4156 4.0432 -0.0547 N.3 1 noname 0.0898 9 N2 -1.6639 4.6610 2.4382 N.2 1 noname -0.2043 10 N3 1.7602 10.8803 -1.6128 N.2 1 noname -0.2510 11 C1 -0.5066 5.3156 0.3985 C.2 1 noname 0.0184 12 C2 0.1974 7.6954 -0.0298 C.2 1 noname -0.0457 13 C3 -0.4010 7.9731 1.2601 C.2 1 noname -0.0401 14 C4 0.0800 6.3187 -0.4005 C.2 1 noname -0.0168 15 C5 -1.0868 5.6034 1.6568 C.2 1 noname 0.0296 16 C6 -1.0147 6.9492 2.0468 C.2 1 noname -0.0102 17 C7 0.9596 1.5785 -0.3534 C.2 1 noname 0.0388 18 C8 0.9113 8.6526 -0.9616 C.2 1 noname -0.0068 19 C9 -0.5416 9.2360 2.0262 C.3 1 noname 0.0014 20 C10 -0.0949 0.6483 -0.3582 C.2 1 noname 0.0653 21 C11 2.1195 1.3321 -1.1071 C.2 1 noname 0.0371 22 C12 0.0143 -0.5613 -1.0869 C.2 1 noname 0.0227 23 C13 1.4848 8.2472 -2.2185 C.2 1 noname -0.0309 24 C14 1.1155 10.0608 -0.7499 C.2 1 noname 0.0073 25 C15 2.2381 0.1450 -1.8416 C.2 1 noname -0.0167 26 C16 1.1957 -0.7981 -1.8320 C.2 1 noname 0.0242 27 C17 2.1372 9.1065 -3.1190 C.2 1 noname -0.0234 28 C18 2.2709 10.4521 -2.7968 C.2 1 noname -0.0057 29 C19 -1.0379 -1.5048 -1.0106 C.2 1 noname 0.0865 30 H1 0.4622 5.9779 -1.2677 H 1 noname 0.0647 31 H2 -0.9057 3.7421 -0.8478 H 1 noname 0.1507 32 H3 -1.4321 7.1437 2.9511 H 1 noname 0.0659 33 H4 -1.5485 9.6204 1.9134 H 1 noname 0.0280 34 H5 0.2380 9.9814 1.9488 H 1 noname 0.0280 35 H6 -0.5656 8.9162 3.0679 H 1 noname 0.0280 36 H7 -0.9335 0.8479 0.1918 H 1 noname 0.0647 37 H8 2.8776 2.0118 -1.1265 H 1 noname 0.0639 38 H9 1.4391 7.2777 -2.5385 H 1 noname 0.0630 39 H10 0.7856 10.5689 0.0419 H 1 noname 0.0845 40 H11 3.0913 -0.0264 -2.3756 H 1 noname 0.0623 41 H12 1.3201 -1.6604 -2.3652 H 1 noname 0.0631 42 H13 2.5070 8.7480 -4.0103 H 1 noname 0.0638 43 H14 2.7324 11.1170 -3.4251 H 1 noname 0.0839 44 H15 -3.0332 -1.7563 -0.6364 H 1 noname 0.2216 45 H16 -0.6096 4.8423 3.9412 H 1 noname 0.2597 46 H17 -1.3071 3.8266 2.2346 H 1 noname 0.2775 @BOND 1 1 2 2 2 1 3 2 3 1 8 1 4 1 17 1 5 4 9 1 6 4 45 1 7 5 9 2 8 6 29 1 9 6 44 1 10 7 29 2 11 8 11 1 12 8 31 1 13 9 15 1 14 9 46 1 15 10 24 1 16 10 28 2 17 11 14 1 18 11 15 2 19 12 13 1 20 12 14 2 21 12 18 1 22 13 16 2 23 13 19 1 24 14 30 1 25 15 16 1 26 16 32 1 27 17 20 1 28 17 21 2 29 18 23 1 30 18 24 2 31 19 33 1 32 19 34 1 33 19 35 1 34 20 22 2 35 20 36 1 36 21 25 1 37 21 37 1 38 22 26 1 39 22 29 1 40 23 27 2 41 23 38 1 42 24 39 1 43 25 26 2 44 25 40 1 45 26 41 1 46 27 28 1 47 27 42 1 48 28 43 1 @SUBSTRUCTURE 1 noname 1