@MOLECULE 73425483 63 65 1 SMALL USER_CHARGES @ATOM 1 S1 7.9864 2.1353 0.5331 S 1 noname -0.1157 2 O1 4.0987 0.1069 -0.8092 O.3 1 noname -0.3799 3 O2 7.6089 1.4637 1.9419 O.2 1 noname -0.1975 4 O3 8.4874 0.9536 -0.4347 O.2 1 noname -0.1975 5 N1 6.6046 2.9628 -0.2460 N.3 1 noname 0.0094 6 N2 13.4565 5.7463 -0.3320 N.3 1 noname -0.0256 7 N3 13.8502 6.4689 -2.4067 N.2 1 noname -0.2359 8 N4 16.2330 3.6927 -2.5038 N.2 1 noname -0.2724 9 C1 5.3032 2.1904 -0.0671 C.3 1 noname 0.0511 10 C2 4.0392 3.0821 -0.3331 C.3 1 noname -0.0316 11 C3 3.9471 4.3609 0.5792 C.3 1 noname -0.0455 12 C4 5.3077 0.8809 -0.8891 C.3 1 noname 0.0636 13 C5 2.7996 5.2839 0.0651 C.3 1 noname -0.0627 14 C6 3.7344 3.9868 2.0832 C.3 1 noname -0.0627 15 C7 6.8636 3.5481 -1.6137 C.3 1 noname 0.0055 16 C8 9.3914 3.1688 0.8178 C.2 1 noname 0.0120 17 C9 10.5019 2.6725 1.5277 C.2 1 noname 0.0139 18 C10 9.4428 4.4488 0.2509 C.2 1 noname 0.0139 19 C11 11.7479 4.6647 0.9403 C.2 1 noname -0.0176 20 C12 12.9261 5.5460 0.9815 C.3 1 noname -0.0102 21 C13 11.6678 3.4362 1.6227 C.2 1 noname -0.0338 22 C14 10.6438 5.1437 0.2011 C.2 1 noname -0.0338 23 C15 4.1753 -1.0488 -1.6617 C.3 1 noname 0.0439 24 C16 14.3531 4.9065 -0.8917 C.2 1 noname 0.0366 25 C17 13.1957 6.7236 -1.2586 C.2 1 noname -0.0476 26 C18 14.5894 5.3845 -2.1755 C.2 1 noname 0.0266 27 C19 2.8777 -1.8444 -1.5923 C.3 1 noname -0.0416 28 C20 15.0279 3.7616 -0.4317 C.2 1 noname -0.0125 29 C21 12.3926 7.9619 -1.1919 C.3 1 noname 0.0414 30 C22 15.5443 4.7585 -2.9863 C.2 1 noname 0.0354 31 C23 16.0144 3.1851 -1.2617 C.2 1 noname -0.0034 32 H1 5.2145 1.8465 0.9655 H 1 noname 0.0505 33 H2 3.1243 2.4926 -0.1771 H 1 noname 0.0286 34 H3 4.0225 3.3747 -1.3869 H 1 noname 0.0286 35 H4 4.8623 4.9599 0.5054 H 1 noname 0.0297 36 H5 5.4761 1.1761 -1.9191 H 1 noname 0.0583 37 H6 6.1287 0.2878 -0.5103 H 1 noname 0.0583 38 H7 2.6999 6.1742 0.6884 H 1 noname 0.0233 39 H8 1.8558 4.7412 0.0758 H 1 noname 0.0233 40 H9 2.9922 5.6179 -0.9584 H 1 noname 0.0233 41 H10 3.5744 4.8742 2.7005 H 1 noname 0.0233 42 H11 2.8583 3.3457 2.1685 H 1 noname 0.0233 43 H12 4.5892 3.4445 2.4976 H 1 noname 0.0233 44 H13 6.0442 4.2011 -1.8969 H 1 noname 0.0408 45 H14 6.9328 2.7461 -2.3276 H 1 noname 0.0408 46 H15 7.7610 4.1252 -1.8382 H 1 noname 0.0408 47 H16 10.4370 1.7542 1.9838 H 1 noname 0.0639 48 H17 8.6266 4.9278 -0.1368 H 1 noname 0.0639 49 H18 12.6455 6.5079 1.4105 H 1 noname 0.0523 50 H19 13.6584 5.0236 1.5970 H 1 noname 0.0523 51 H20 12.4309 3.0707 2.2082 H 1 noname 0.0626 52 H21 10.6392 5.9811 -0.3810 H 1 noname 0.0626 53 H22 4.3523 -0.7313 -2.6893 H 1 noname 0.0563 54 H23 5.0241 -1.6623 -1.3594 H 1 noname 0.0563 55 H24 2.9508 -2.7161 -2.2426 H 1 noname 0.0254 56 H25 2.0486 -1.2164 -1.9182 H 1 noname 0.0254 57 H26 2.7056 -2.1699 -0.5664 H 1 noname 0.0254 58 H27 14.8449 3.3628 0.4849 H 1 noname 0.0659 59 H28 11.5983 7.9204 -1.9372 H 1 noname 0.0309 60 H29 11.9541 8.0576 -0.1985 H 1 noname 0.0309 61 H30 13.0328 8.8214 -1.3907 H 1 noname 0.0309 62 H31 15.7360 5.1240 -3.9091 H 1 noname 0.0863 63 H32 16.5704 2.3979 -0.9285 H 1 noname 0.0839 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 16 1 5 2 12 1 6 2 23 1 7 9 5 1 8 5 15 1 9 6 20 1 10 6 24 1 11 6 25 1 12 7 25 2 13 7 26 1 14 8 30 2 15 8 31 1 16 9 10 1 17 9 12 1 18 9 32 1 19 10 11 1 20 10 33 1 21 10 34 1 22 11 13 1 23 11 14 1 24 11 35 1 25 12 36 1 26 12 37 1 27 13 38 1 28 13 39 1 29 13 40 1 30 14 41 1 31 14 42 1 32 14 43 1 33 15 44 1 34 15 45 1 35 15 46 1 36 16 17 2 37 16 18 1 38 17 21 1 39 17 47 1 40 18 22 2 41 18 48 1 42 19 20 1 43 19 21 2 44 19 22 1 45 20 49 1 46 20 50 1 47 21 51 1 48 22 52 1 49 23 27 1 50 23 53 1 51 23 54 1 52 24 26 2 53 24 28 1 54 25 29 1 55 26 30 1 56 27 55 1 57 27 56 1 58 27 57 1 59 28 31 2 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 31 63 1 @SUBSTRUCTURE 1 noname 1