@MOLECULE 112500465 80 85 1 SMALL USER_CHARGES @ATOM 1 S1 7.1454 1.9512 -9.0704 S 1 noname -0.0436 2 S2 0.5789 1.7537 -6.4624 S 1 noname -0.0436 3 O1 8.5980 1.6572 -9.8826 O.3 1 noname -0.1482 4 O2 -1.0878 1.8484 -6.7255 O.3 1 noname -0.1482 5 O3 6.7421 0.6670 -8.2241 O.2 1 noname -0.1681 6 O4 0.8553 1.0614 -5.0579 O.2 1 noname -0.1681 7 O5 7.3257 3.1937 -8.0949 O.2 1 noname -0.1681 8 O6 1.1996 3.2176 -6.4630 O.2 1 noname -0.1681 9 N1 5.3615 1.5931 -13.7753 N.3 1 noname 0.0348 10 N2 0.4101 -2.4117 -9.2042 N.3 1 noname 0.0348 11 N3 4.0617 -0.1317 -14.5564 N.2 1 noname -0.2440 12 N4 -0.0649 -4.6768 -9.4809 N.2 1 noname -0.2440 13 N5 3.5884 2.0491 -15.3005 N.2 1 noname -0.2458 14 N6 2.1499 -3.9595 -9.7230 N.2 1 noname -0.2458 15 N7 -0.6462 -6.8826 -10.0244 N.3 1 noname 0.0329 16 N8 2.5442 -1.7781 -14.9204 N.3 1 noname 0.0329 17 N9 2.2225 0.2709 -15.9634 N.2 1 noname -0.2458 18 N10 1.6262 -6.2405 -9.9249 N.2 1 noname -0.2458 19 N11 1.6985 2.4312 -16.6648 N.3 1 noname -0.0763 20 N12 3.8216 -5.5030 -10.2241 N.3 1 noname -0.0763 21 C1 4.6376 2.8721 -9.8752 C.2 1 noname 0.0169 22 C2 2.5490 1.1475 -8.3779 C.2 1 noname 0.0169 23 C3 5.8916 2.3001 -10.2302 C.2 1 noname 0.0300 24 C4 1.3162 0.8081 -7.7329 C.2 1 noname 0.0300 25 C5 4.2555 3.0052 -8.5512 C.2 1 noname -0.0266 26 C6 3.3270 2.2539 -7.9243 C.2 1 noname -0.0266 27 C7 6.1277 1.9312 -11.5716 C.2 1 noname 0.0290 28 C8 0.6011 -0.3620 -8.0776 C.2 1 noname 0.0290 29 C9 5.1388 2.1467 -12.5526 C.2 1 noname -0.0066 30 C10 1.0872 -1.2390 -9.0656 C.2 1 noname -0.0066 31 C11 3.7089 3.2149 -10.8829 C.2 1 noname -0.0275 32 C12 2.9681 0.2813 -9.4353 C.2 1 noname -0.0275 33 C13 2.2463 -0.8784 -9.7867 C.2 1 noname -0.0149 34 C14 3.9537 2.8455 -12.2179 C.2 1 noname -0.0149 35 C15 4.3659 1.1834 -14.5897 C.2 1 noname 0.0941 36 C16 0.8461 -3.6700 -9.4833 C.2 1 noname 0.0941 37 C17 2.9843 -0.5707 -15.2243 C.2 1 noname 0.0941 38 C18 0.3083 -5.9613 -9.7313 C.2 1 noname 0.0941 39 C19 2.5120 1.5922 -15.9951 C.2 1 noname 0.0916 40 C20 2.5367 -5.2366 -9.9522 C.2 1 noname 0.0916 41 C21 1.4341 -1.9257 -14.1479 C.2 1 noname -0.0303 42 C22 -1.0639 -7.2336 -11.2989 C.2 1 noname -0.0303 43 C23 0.9826 -3.2509 -14.0203 C.2 1 noname -0.0552 44 C24 -2.1865 -8.0837 -11.4883 C.2 1 noname -0.0552 45 C25 -0.4282 -6.7050 -12.4685 C.2 1 noname -0.0552 46 C26 0.6869 -0.8516 -13.5408 C.2 1 noname -0.0552 47 C27 -0.2722 -3.4593 -13.4086 C.2 1 noname -0.0623 48 C28 -2.7248 -8.2951 -12.7842 C.2 1 noname -0.0623 49 C29 -0.9280 -6.9519 -13.7683 C.2 1 noname -0.0623 50 C30 -0.4416 -1.1408 -12.7456 C.2 1 noname -0.0623 51 C31 -0.9388 -2.4633 -12.6877 C.2 1 noname -0.0805 52 C32 -2.1204 -7.7409 -13.9280 C.2 1 noname -0.0805 53 H1 3.1801 2.5174 -6.9707 H 1 noname 0.0629 54 H2 4.7315 3.7184 -8.0323 H 1 noname 0.0629 55 H3 -0.2647 -0.6128 -7.5799 H 1 noname 0.0656 56 H4 7.0053 1.4631 -11.8295 H 1 noname 0.0656 57 H5 2.8327 3.7021 -10.6632 H 1 noname 0.0630 58 H6 3.8280 0.4482 -9.9571 H 1 noname 0.0630 59 H7 2.5753 -1.4795 -10.5539 H 1 noname 0.0639 60 H8 3.2524 3.0714 -12.9303 H 1 noname 0.0639 61 H9 6.0243 0.8894 -13.6957 H 1 noname 0.1373 62 H10 -0.3006 -2.4544 -8.5455 H 1 noname 0.1373 63 H11 9.3457 1.9979 -9.3484 H 1 noname 0.2388 64 H12 -1.4971 2.4052 -6.0306 H 1 noname 0.2388 65 H13 3.2699 -2.3024 -14.5471 H 1 noname 0.1373 66 H14 -1.4208 -6.7367 -9.4590 H 1 noname 0.1373 67 H15 1.5512 -4.0171 -14.4069 H 1 noname 0.0639 68 H16 -2.6371 -8.5900 -10.7306 H 1 noname 0.0639 69 H17 0.9294 0.1373 -13.7091 H 1 noname 0.0639 70 H18 0.4154 -6.1441 -12.3493 H 1 noname 0.0639 71 H19 -0.7232 -4.3485 -13.4899 H 1 noname 0.0623 72 H20 -3.5674 -8.8603 -12.8889 H 1 noname 0.0623 73 H21 -0.8972 -0.3988 -12.2144 H 1 noname 0.0623 74 H22 -0.4475 -6.5741 -14.5849 H 1 noname 0.0623 75 H23 2.0136 3.3422 -16.5565 H 1 noname 0.1273 76 H24 3.9318 -6.4568 -10.3621 H 1 noname 0.1273 77 H25 4.0877 -5.0274 -11.0264 H 1 noname 0.1273 78 H26 0.7974 2.3568 -16.3137 H 1 noname 0.1273 79 H27 -1.7651 -2.6859 -12.1326 H 1 noname 0.0622 80 H28 -2.5204 -7.8958 -14.8534 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 5 2 3 1 7 2 4 1 23 1 5 2 4 1 6 2 6 2 7 2 8 2 8 2 24 1 9 3 63 1 10 4 64 1 11 9 29 1 12 9 35 1 13 9 61 1 14 10 30 1 15 10 36 1 16 10 62 1 17 11 35 1 18 11 37 2 19 12 36 1 20 12 38 2 21 13 35 2 22 13 39 1 23 14 36 2 24 14 40 1 25 15 38 1 26 15 42 1 27 15 66 1 28 16 37 1 29 16 41 1 30 16 65 1 31 17 37 1 32 17 39 2 33 18 38 1 34 18 40 2 35 19 39 1 36 19 75 1 37 19 78 1 38 20 40 1 39 20 76 1 40 20 77 1 41 21 23 2 42 21 25 1 43 21 31 1 44 22 24 2 45 22 26 1 46 22 32 1 47 23 27 1 48 24 28 1 49 25 26 2 50 25 54 1 51 26 53 1 52 27 29 2 53 27 56 1 54 28 30 2 55 28 55 1 56 29 34 1 57 30 33 1 58 31 34 2 59 31 57 1 60 32 33 2 61 32 58 1 62 33 59 1 63 34 60 1 64 41 43 2 65 41 46 1 66 42 44 2 67 42 45 1 68 43 47 1 69 43 67 1 70 44 48 1 71 44 68 1 72 45 49 2 73 45 70 1 74 46 50 2 75 46 69 1 76 47 51 2 77 47 71 1 78 48 52 2 79 48 72 1 80 49 52 1 81 49 74 1 82 50 51 1 83 50 73 1 84 51 79 1 85 52 80 1 @SUBSTRUCTURE 1 noname 1