@MOLECULE 112500543 71 71 1 SMALL USER_CHARGES @ATOM 1 S1 3.4970 0.8870 -0.5675 S.3 1 noname -0.1485 2 S2 11.6588 3.6544 3.0038 S.3 1 noname -0.1652 3 O1 3.0894 -1.9136 0.5864 O.2 1 noname -0.2832 4 O2 1.1355 -2.2419 -3.2852 O.2 1 noname -0.2873 5 O3 -2.2042 -3.4358 2.2662 O.2 1 noname -0.2964 6 O4 6.6979 3.1817 6.0354 O.3 1 noname -0.2139 7 O5 6.0482 4.3172 4.2020 O.2 1 noname -0.2495 8 O6 -0.3541 -10.3745 2.6895 O.3 1 noname -0.1995 9 O7 1.2758 -8.8363 2.4663 O.2 1 noname -0.2532 10 O8 0.5651 -13.8576 2.1179 O.3 1 noname -0.3821 11 N1 1.1411 -2.2068 -0.8506 N.3 1 noname 0.0849 12 N2 7.2498 2.6301 2.5245 N.3 1 noname -0.3053 13 N3 -1.4224 -4.9086 0.7652 N.3 1 noname -0.0792 14 N4 -0.8482 -8.1238 2.3472 N.3 1 noname -0.0374 15 C1 1.9382 -0.0130 -0.5562 C.3 1 noname 0.0872 16 C2 1.4047 -0.1265 -1.9847 C.3 1 noname 0.0422 17 C3 2.1917 -1.4645 -0.1584 C.2 1 noname 0.0909 18 C4 1.2133 -1.6331 -2.1962 C.2 1 noname 0.0857 19 C5 0.2840 -3.2105 -0.3545 C.3 1 noname 0.0219 20 C6 4.1249 1.0206 1.1141 C.3 1 noname -0.0047 21 C7 5.4499 1.7856 1.1044 C.3 1 noname -0.0315 22 C8 5.9837 1.8991 2.5338 C.3 1 noname -0.0033 23 C9 -0.5463 -2.6470 0.8004 C.3 1 noname 0.0349 24 C10 7.7599 2.7386 3.8904 C.3 1 noname 0.0945 25 C11 9.0849 3.5036 3.8807 C.3 1 noname -0.0190 26 C12 -1.4338 -3.6863 1.3142 C.2 1 noname 0.0382 27 C13 10.1000 2.7544 3.0152 C.3 1 noname -0.0050 28 C14 6.7912 3.4534 4.7163 C.2 1 noname 0.1438 29 C15 -1.7319 -6.0374 1.5514 C.3 1 noname 0.0158 30 C16 -0.5386 -6.9950 1.5610 C.3 1 noname 0.0180 31 C17 12.8531 2.7730 1.9856 C.3 1 noname -0.0184 32 C18 0.0548 -9.1020 2.4997 C.2 1 noname 0.0478 33 C19 0.4491 -11.4537 2.2349 C.3 1 noname 0.0811 34 C20 -0.2381 -12.7784 2.5725 C.3 1 noname 0.0704 35 C21 -0.0726 -15.0870 2.4312 C.3 1 noname 0.0357 36 H1 1.1851 0.3874 0.1225 H 1 noname 0.0518 37 H2 0.4395 0.3755 -2.0531 H 1 noname 0.0378 38 H3 2.0731 0.2594 -2.7544 H 1 noname 0.0378 39 H4 -0.3810 -3.5464 -1.1501 H 1 noname 0.0446 40 H5 0.8781 -4.0521 0.0019 H 1 noname 0.0446 41 H6 3.4017 1.5543 1.7307 H 1 noname 0.0381 42 H7 4.2845 0.0227 1.5226 H 1 noname 0.0381 43 H8 5.2904 2.7834 0.6958 H 1 noname 0.0288 44 H9 6.1731 1.2518 0.4878 H 1 noname 0.0288 45 H10 5.2605 2.4328 3.1504 H 1 noname 0.0428 46 H11 6.1433 0.9012 2.9423 H 1 noname 0.0428 47 H12 -1.1404 -1.8055 0.4441 H 1 noname 0.0374 48 H13 0.1187 -2.3112 1.5961 H 1 noname 0.0374 49 H14 7.9194 1.7407 4.2989 H 1 noname 0.0574 50 H15 7.1002 3.5657 2.1414 H 1 noname 0.1230 51 H16 8.9253 4.5014 3.4721 H 1 noname 0.0296 52 H17 9.4651 3.5844 4.8990 H 1 noname 0.0296 53 H18 9.7197 2.6735 1.9969 H 1 noname 0.0380 54 H19 10.2596 1.7565 3.4238 H 1 noname 0.0380 55 H20 -1.2012 -5.0169 -0.1730 H 1 noname 0.1310 56 H21 -2.6012 -6.5445 1.1327 H 1 noname 0.0446 57 H22 -1.9520 -5.7209 2.5709 H 1 noname 0.0446 58 H23 -0.3185 -7.3115 0.5415 H 1 noname 0.0447 59 H24 0.3307 -6.4879 1.9797 H 1 noname 0.0447 60 H25 6.4205 3.8825 6.6616 H 1 noname 0.2213 61 H26 13.7970 3.3180 1.9787 H 1 noname 0.0343 62 H27 12.4728 2.6922 0.9673 H 1 noname 0.0343 63 H28 13.0127 1.7752 2.3942 H 1 noname 0.0343 64 H29 -1.7147 -8.1922 2.7776 H 1 noname 0.1334 65 H30 0.5822 -11.3781 1.1557 H 1 noname 0.0597 66 H31 1.4220 -11.4140 2.7247 H 1 noname 0.0597 67 H32 -1.2110 -12.8181 2.0827 H 1 noname 0.0590 68 H33 -0.3712 -12.8540 3.6517 H 1 noname 0.0590 69 H34 0.5439 -15.9154 2.0822 H 1 noname 0.0529 70 H35 -1.0456 -15.1268 1.9414 H 1 noname 0.0529 71 H36 -0.2058 -15.1626 3.5104 H 1 noname 0.0529 @BOND 1 1 15 1 2 1 20 1 3 2 27 1 4 2 31 1 5 3 17 2 6 4 18 2 7 5 26 2 8 6 28 1 9 6 60 1 10 7 28 2 11 8 32 1 12 8 33 1 13 9 32 2 14 10 34 1 15 10 35 1 16 11 17 1 17 11 18 1 18 11 19 1 19 12 22 1 20 24 12 1 21 12 50 1 22 13 26 1 23 13 29 1 24 13 55 1 25 14 30 1 26 14 32 1 27 14 64 1 28 15 16 1 29 15 17 1 30 15 36 1 31 16 18 1 32 16 37 1 33 16 38 1 34 19 23 1 35 19 39 1 36 19 40 1 37 20 21 1 38 20 41 1 39 20 42 1 40 21 22 1 41 21 43 1 42 21 44 1 43 22 45 1 44 22 46 1 45 23 26 1 46 23 47 1 47 23 48 1 48 24 25 1 49 24 28 1 50 24 49 1 51 25 27 1 52 25 51 1 53 25 52 1 54 27 53 1 55 27 54 1 56 29 30 1 57 29 56 1 58 29 57 1 59 30 58 1 60 30 59 1 61 31 61 1 62 31 62 1 63 31 63 1 64 33 34 1 65 33 65 1 66 33 66 1 67 34 67 1 68 34 68 1 69 35 69 1 70 35 70 1 71 35 71 1 @SUBSTRUCTURE 1 noname 1