@MOLECULE 76961691 59 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.8694 0.3606 -2.2967 S.3 1 noname -0.0895 2 O1 0.8508 -2.2874 2.0373 O.3 1 noname -0.3923 3 O2 1.1351 3.1994 5.4831 O.3 1 noname -0.3889 4 O3 7.5054 -3.7375 -4.0514 O.3 1 noname -0.2096 5 O4 6.7661 -1.7857 -4.8979 O.2 1 noname -0.2545 6 N1 0.5241 0.0121 -1.1927 N.2 1 noname -0.2541 7 C1 0.6051 0.9642 0.8441 C.3 1 noname -0.0039 8 C2 -0.3043 0.1986 -0.1193 C.3 1 noname 0.0573 9 C3 0.7840 0.1536 2.1294 C.3 1 noname 0.0082 10 C4 -0.0262 -1.1764 1.9234 C.3 1 noname 0.0628 11 C5 -0.6645 -1.1584 0.4888 C.3 1 noname -0.0035 12 C6 1.9598 1.1467 0.1651 C.3 1 noname 0.0009 13 C7 1.6991 0.4925 -1.0707 C.2 1 noname 0.0218 14 C8 0.2348 0.8804 3.2317 C.2 1 noname -0.0729 15 C9 1.0128 1.2280 4.2528 C.2 1 noname -0.0668 16 C10 0.4636 1.9548 5.3551 C.3 1 noname 0.0722 17 C11 3.8137 -1.1541 -2.0642 C.3 1 noname -0.0003 18 C12 0.6424 1.1442 6.6404 C.3 1 noname -0.0233 19 C13 0.0548 1.9219 7.8197 C.3 1 noname -0.0505 20 C14 4.8670 -1.2729 -3.1676 C.3 1 noname -0.0344 21 C15 0.2336 1.1113 9.1049 C.3 1 noname -0.0534 22 C16 5.6696 -2.5604 -2.9700 C.3 1 noname 0.0344 23 C17 -0.3540 1.8890 10.2843 C.3 1 noname -0.0561 24 C18 6.6747 -2.6737 -4.0229 C.2 1 noname 0.1390 25 C19 -0.1751 1.0784 11.5695 C.3 1 noname -0.0654 26 C20 8.8128 -3.6032 -4.5890 C.3 1 noname 0.0453 27 H1 0.1515 1.9357 1.0402 H 1 noname 0.0335 28 H2 -1.1834 0.7397 -0.4695 H 1 noname 0.0555 29 H3 1.8188 -0.1673 2.2484 H 1 noname 0.0376 30 H4 -0.8816 -1.1654 2.5989 H 1 noname 0.0607 31 H5 -1.7480 -1.2432 0.5721 H 1 noname 0.0315 32 H6 -0.2052 -1.9449 -0.1100 H 1 noname 0.0315 33 H7 2.1358 2.2072 -0.0152 H 1 noname 0.0341 34 H8 2.8142 0.6840 0.6590 H 1 noname 0.0341 35 H9 -0.7246 1.1249 3.2346 H 1 noname 0.0577 36 H10 0.3454 -3.1171 1.9088 H 1 noname 0.2104 37 H11 1.9721 0.9835 4.2499 H 1 noname 0.0599 38 H12 -0.5980 2.1310 5.1814 H 1 noname 0.0645 39 H13 3.1421 -2.0115 -2.1092 H 1 noname 0.0384 40 H14 4.3067 -1.1294 -1.0924 H 1 noname 0.0384 41 H15 0.1269 0.1889 6.5421 H 1 noname 0.0296 42 H16 1.7040 0.9681 6.8141 H 1 noname 0.0296 43 H17 -1.0068 2.0980 7.6460 H 1 noname 0.0267 44 H18 0.5703 2.8772 7.9180 H 1 noname 0.0267 45 H19 4.3740 -1.2976 -4.1394 H 1 noname 0.0280 46 H20 5.5386 -0.4155 -3.1226 H 1 noname 0.0280 47 H21 1.0206 3.7186 4.6599 H 1 noname 0.2108 48 H22 -0.2819 0.1560 9.0067 H 1 noname 0.0266 49 H23 1.2952 0.9352 9.2787 H 1 noname 0.0266 50 H24 4.9981 -3.4177 -3.0150 H 1 noname 0.0372 51 H25 6.1627 -2.5356 -1.9982 H 1 noname 0.0372 52 H26 -1.4155 2.0651 10.1106 H 1 noname 0.0264 53 H27 0.1615 2.8443 10.3826 H 1 noname 0.0264 54 H28 -0.5937 1.6324 12.4097 H 1 noname 0.0230 55 H29 -0.6906 0.1230 11.4713 H 1 noname 0.0230 56 H30 0.8864 0.9022 11.7433 H 1 noname 0.0230 57 H31 9.3312 -4.5600 -4.5270 H 1 noname 0.0536 58 H32 8.7468 -3.2926 -5.6317 H 1 noname 0.0536 59 H33 9.3641 -2.8538 -4.0209 H 1 noname 0.0536 @BOND 1 1 13 1 2 1 17 1 3 10 2 1 4 2 36 1 5 16 3 1 6 3 47 1 7 4 24 1 8 4 26 1 9 5 24 2 10 6 8 1 11 6 13 2 12 7 8 1 13 7 9 1 14 7 12 1 15 7 27 1 16 8 11 1 17 8 28 1 18 9 10 1 19 9 14 1 20 9 29 1 21 10 11 1 22 10 30 1 23 11 31 1 24 11 32 1 25 12 13 1 26 12 33 1 27 12 34 1 28 14 15 2 29 14 35 1 30 15 16 1 31 15 37 1 32 16 18 1 33 16 38 1 34 17 20 1 35 17 39 1 36 17 40 1 37 18 19 1 38 18 41 1 39 18 42 1 40 19 21 1 41 19 43 1 42 19 44 1 43 20 22 1 44 20 45 1 45 20 46 1 46 21 23 1 47 21 48 1 48 21 49 1 49 22 24 1 50 22 50 1 51 22 51 1 52 23 25 1 53 23 52 1 54 23 53 1 55 25 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 26 59 1 @SUBSTRUCTURE 1 noname 1