@MOLECULE DB04502 79 82 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0412 -2.5411 2.2877 S 1 noname 0.0457 2 O1 -1.1536 -3.8520 2.1400 O.2 1 noname -0.1561 3 O2 -1.7617 -1.5707 1.0596 O.2 1 noname -0.1561 4 O3 -1.6465 -1.7531 3.7296 O.3 1 noname -0.1015 5 C1 -3.7829 -2.9951 2.3093 C.3 1 noname 0.0848 6 C2 -2.5211 -2.1127 4.6930 C.2 1 noname 0.0137 7 C3 -4.1237 -3.7703 1.0351 C.3 1 noname -0.0119 8 C4 -2.2563 -3.2165 5.4953 C.2 1 noname -0.0081 9 C5 -3.6865 -1.3792 4.8827 C.2 1 noname -0.0081 10 C6 -5.6042 -4.1562 1.0535 C.3 1 noname 0.0542 11 C7 -3.1569 -3.5868 6.4872 C.2 1 noname -0.0463 12 C8 -4.5871 -1.7495 5.8746 C.2 1 noname -0.0463 13 N1 -5.9105 -4.8528 -0.0917 N.2 1 noname -0.2200 14 C9 -5.8876 -5.0329 2.2749 C.3 1 noname -0.0264 15 C10 -4.3223 -2.8533 6.6769 C.2 1 noname -0.0568 16 C11 -6.7949 -4.4046 -0.8933 C.2 1 noname 0.0313 17 C12 -7.3680 -5.4187 2.2933 C.3 1 noname -0.0258 18 O4 -7.4164 -3.2716 -0.6238 O.3 1 noname -0.2586 19 C13 -7.1134 -5.1291 -2.0843 C.3 1 noname 0.1225 20 C14 -7.6384 -6.2553 3.4589 C.2 1 noname -0.0549 21 N2 -8.4439 -5.4759 -2.0678 N.2 1 noname -0.1749 22 C15 -6.8301 -4.2524 -3.3058 C.3 1 noname 0.0027 23 C16 -8.9237 -6.7317 3.6894 C.2 1 noname -0.0572 24 C17 -6.6105 -6.5754 4.3382 C.2 1 noname -0.0572 25 C18 -8.8076 -6.5836 -1.5517 C.2 1 noname 0.0348 26 C19 -7.1553 -4.9922 -4.5218 C.2 1 noname -0.0538 27 C20 -9.1812 -7.5281 4.7991 C.2 1 noname -0.0605 28 C21 -6.8680 -7.3718 5.4479 C.2 1 noname -0.0605 29 O5 -10.0848 -6.9165 -1.5359 O.3 1 noname -0.2128 30 O6 -7.9069 -7.3975 -1.0334 O.3 1 noname -0.2266 31 C22 -6.9789 -4.3971 -5.7655 C.2 1 noname -0.0565 32 C23 -7.6415 -6.2915 -4.4357 C.2 1 noname -0.0565 33 C24 -8.1533 -7.8482 5.6784 C.2 1 noname -0.0616 34 C25 -10.2359 -8.1840 -0.9138 C.3 1 noname 0.0822 35 C26 -7.2885 -5.1013 -6.9231 C.2 1 noname -0.0604 36 C27 -7.9511 -6.9958 -5.5934 C.2 1 noname -0.0604 37 C28 -11.6486 -8.5522 -0.8962 C.2 1 noname -0.0434 38 C29 -7.7747 -6.4007 -6.8371 C.2 1 noname -0.0616 39 C30 -12.2934 -8.7764 0.3146 C.2 1 noname -0.0497 40 C31 -12.3488 -8.6786 -2.0903 C.2 1 noname -0.0497 41 C32 -13.6384 -9.1270 0.3313 C.2 1 noname -0.0585 42 C33 -13.6937 -9.0292 -2.0736 C.2 1 noname -0.0585 43 C34 -14.3385 -9.2534 -0.8628 C.2 1 noname -0.0611 44 H1 -3.9610 -3.7142 3.1089 H 1 noname 0.0488 45 H2 -4.3938 -2.0951 2.2397 H 1 noname 0.0488 46 H3 -3.9886 -3.0809 0.2017 H 1 noname 0.0302 47 H4 -3.5558 -4.7000 1.0709 H 1 noname 0.0302 48 H5 -1.3425 -3.7917 5.3466 H 1 noname 0.0650 49 H6 -3.8942 -0.5137 4.2536 H 1 noname 0.0650 50 H7 -6.2577 -3.2849 1.0110 H 1 noname 0.0552 51 H8 -2.9492 -4.4523 7.1164 H 1 noname 0.0623 52 H9 -5.5010 -1.1744 6.0233 H 1 noname 0.0623 53 H10 -5.3236 -5.9555 2.1377 H 1 noname 0.0291 54 H11 -5.7130 -4.4131 3.1544 H 1 noname 0.0291 55 H12 -5.0285 -3.1437 7.4547 H 1 noname 0.0622 56 H13 -7.9445 -4.5053 2.4397 H 1 noname 0.0316 57 H14 -7.5551 -6.0477 1.4230 H 1 noname 0.0316 58 H15 -7.4782 -3.1590 0.3275 H 1 noname 0.2196 59 H16 -6.5661 -6.0716 -2.0738 H 1 noname 0.0646 60 H17 -7.5208 -3.4098 -3.2737 H 1 noname 0.0343 61 H18 -5.7552 -4.0749 -3.3414 H 1 noname 0.0343 62 H19 -9.7298 -6.4807 2.9999 H 1 noname 0.0625 63 H20 -5.6026 -6.2018 4.1575 H 1 noname 0.0625 64 H21 -10.1891 -7.9017 4.9798 H 1 noname 0.0622 65 H22 -6.0620 -7.6228 6.1374 H 1 noname 0.0622 66 H23 -7.9523 -7.3565 -0.0753 H 1 noname 0.2220 67 H24 -6.5976 -3.3781 -5.8329 H 1 noname 0.0625 68 H25 -7.7799 -6.7582 -3.4604 H 1 noname 0.0625 69 H26 -8.3552 -8.4728 6.5486 H 1 noname 0.0622 70 H27 -9.7226 -8.9019 -1.5536 H 1 noname 0.0624 71 H28 -9.9223 -8.0556 0.1222 H 1 noname 0.0624 72 H29 -7.1501 -4.6347 -7.8984 H 1 noname 0.0622 73 H30 -8.3324 -8.0147 -5.5259 H 1 noname 0.0622 74 H31 -8.0175 -6.9530 -7.7449 H 1 noname 0.0622 75 H32 -11.7443 -8.6773 1.2510 H 1 noname 0.0626 76 H33 -11.8432 -8.5028 -3.0398 H 1 noname 0.0626 77 H34 -14.1440 -9.3028 1.2808 H 1 noname 0.0622 78 H35 -14.2428 -9.1283 -3.0100 H 1 noname 0.0622 79 H36 -15.3932 -9.5283 -0.8497 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 2 12 10 13 1 13 10 14 1 14 11 15 2 15 12 15 1 16 13 16 2 17 14 17 1 18 16 18 1 19 16 19 1 20 17 20 1 21 19 21 1 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 2 26 22 26 1 27 23 27 1 28 24 28 2 29 25 29 1 30 25 30 1 31 26 31 2 32 26 32 1 33 27 33 2 34 28 33 1 35 29 34 1 36 31 35 1 37 32 36 2 38 34 37 1 39 35 38 2 40 36 38 1 41 37 39 2 42 37 40 1 43 39 41 1 44 40 42 2 45 41 43 2 46 42 43 1 47 5 44 1 48 5 45 1 49 7 46 1 50 7 47 1 51 8 48 1 52 9 49 1 53 10 50 1 54 11 51 1 55 12 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 17 56 1 60 17 57 1 61 18 58 1 62 19 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 24 63 1 67 27 64 1 68 28 65 1 69 30 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 36 73 1 77 38 74 1 78 39 75 1 79 40 76 1 80 41 77 1 81 42 78 1 82 43 79 1 @SUBSTRUCTURE 1 noname 1