@MOLECULE 115910 72 76 1 SMALL USER_CHARGES @ATOM 1 S1 6.0224 5.4020 2.4713 S 1 noname 0.0453 2 O1 5.9784 3.8000 2.3697 O.2 1 noname -0.1917 3 O2 6.9325 5.8641 3.7099 O.2 1 noname -0.1917 4 C1 4.2983 6.0486 2.6381 C.3 1 noname 0.0728 5 C2 6.6422 6.1069 0.8741 C.3 1 noname 0.0588 6 C3 4.0477 6.3501 1.1364 C.3 1 noname 0.0272 7 C4 5.3669 6.8463 0.4272 C.3 1 noname -0.0199 8 N1 2.8297 7.2007 0.9519 N.3 1 noname -0.2964 9 C5 2.9827 8.6030 1.4940 C.3 1 noname 0.0119 10 C6 2.2761 7.0512 -0.4385 C.3 1 noname 0.0119 11 C7 1.7204 9.4687 1.2473 C.3 1 noname 0.0190 12 C8 1.0622 7.9933 -0.6977 C.3 1 noname 0.0190 13 N2 1.2842 9.3908 -0.1767 N.3 1 noname -0.0639 14 C9 1.9735 10.4534 -0.9768 C.2 1 noname 0.0271 15 O3 2.5376 11.3960 -0.3805 O.2 1 noname -0.2920 16 C10 2.0028 10.4146 -2.4497 C.2 1 noname 0.0246 17 C11 1.2729 11.4065 -3.1817 C.2 1 noname 0.0466 18 C12 2.7967 9.4054 -3.0741 C.2 1 noname -0.0019 19 O4 0.5824 12.3766 -2.5456 O.3 1 noname -0.2683 20 C13 1.3012 11.3336 -4.6048 C.2 1 noname 0.0106 21 C14 2.8054 9.3483 -4.4896 C.2 1 noname -0.0298 22 C15 -0.7445 11.9323 -2.3039 C.3 1 noname 0.0423 23 C16 2.0449 10.2976 -5.2765 C.2 1 noname -0.0054 24 C17 2.0258 10.1795 -6.7344 C.2 1 noname 0.0476 25 N3 2.3646 8.9088 -7.2094 N.2 1 noname -0.2225 26 C18 1.6956 11.2196 -7.6978 C.2 1 noname 0.0404 27 C19 2.4271 8.5822 -8.5278 C.2 1 noname 0.0454 28 C20 1.3319 12.4930 -7.4955 C.1 1 noname -0.0101 29 C21 1.7816 10.8281 -9.0557 C.2 1 noname 0.0369 30 N4 2.1381 9.5529 -9.4300 N.2 1 noname -0.2311 31 C22 1.0004 13.6428 -7.3443 C.1 1 noname -0.0269 32 C23 1.4820 11.8103 -10.0936 C.3 1 noname 0.0467 33 C24 0.6404 14.8888 -7.1537 C.2 1 noname -0.0258 34 C25 2.7103 12.0001 -10.9859 C.3 1 noname -0.0597 35 C26 0.2531 15.3356 -5.8473 C.2 1 noname 0.0129 36 C27 0.6311 15.8220 -8.2533 C.2 1 noname -0.0243 37 N5 -0.1150 16.6539 -5.7020 N.2 1 noname -0.2633 38 C28 0.2440 17.1834 -8.0701 C.2 1 noname -0.0315 39 C29 -0.1303 17.5684 -6.7506 C.2 1 noname 0.0173 40 N6 -0.5037 18.8336 -6.5150 N.3 1 noname -0.1209 41 H1 3.6029 5.2591 2.9230 H 1 noname 0.0479 42 H2 4.2807 7.0051 3.1605 H 1 noname 0.0479 43 H3 7.3980 6.8732 1.0459 H 1 noname 0.0463 44 H4 6.8181 5.3235 0.1369 H 1 noname 0.0463 45 H5 3.7431 5.4455 0.6102 H 1 noname 0.0480 46 H6 5.5100 7.8806 0.7401 H 1 noname 0.0296 47 H7 5.2521 6.6077 -0.6301 H 1 noname 0.0296 48 H8 3.0798 8.4929 2.5741 H 1 noname 0.0444 49 H9 3.7895 9.0557 0.9176 H 1 noname 0.0444 50 H10 3.0745 7.3749 -1.1063 H 1 noname 0.0444 51 H11 1.8997 6.0297 -0.4940 H 1 noname 0.0444 52 H12 0.9105 9.0279 1.8286 H 1 noname 0.0449 53 H13 2.0066 10.5075 1.4119 H 1 noname 0.0449 54 H14 0.9727 8.0976 -1.7790 H 1 noname 0.0449 55 H15 0.2290 7.5965 -0.1176 H 1 noname 0.0449 56 H16 3.3805 8.6974 -2.4858 H 1 noname 0.0631 57 H17 0.7503 12.0751 -5.1833 H 1 noname 0.0657 58 H18 3.3984 8.5726 -4.9741 H 1 noname 0.0629 59 H19 -0.9181 11.8742 -1.2294 H 1 noname 0.0535 60 H20 -1.4495 12.6348 -2.7484 H 1 noname 0.0535 61 H21 -0.8844 10.9470 -2.7484 H 1 noname 0.0535 62 H22 2.6994 7.5773 -8.8503 H 1 noname 0.1061 63 H23 0.6954 11.3691 -10.7057 H 1 noname 0.0329 64 H24 1.3045 12.7515 -9.5733 H 1 noname 0.0329 65 H25 3.5943 12.1368 -10.3630 H 1 noname 0.0234 66 H26 2.8418 11.1199 -11.6152 H 1 noname 0.0234 67 H27 2.5699 12.8790 -11.6152 H 1 noname 0.0234 68 H28 0.2387 14.6814 -4.9756 H 1 noname 0.0853 69 H29 0.9245 15.4895 -9.2490 H 1 noname 0.0637 70 H30 0.2347 17.8938 -8.8967 H 1 noname 0.0656 71 H31 0.1945 19.5580 -6.4263 H 1 noname 0.1257 72 H32 -1.4833 19.0629 -6.4263 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 21 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 1 31 26 29 2 32 27 30 2 33 28 31 3 34 29 32 1 35 29 30 1 36 31 33 1 37 32 34 1 38 33 35 2 39 33 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 4 41 1 46 4 42 1 47 5 43 1 48 5 44 1 49 6 45 1 50 7 46 1 51 7 47 1 52 9 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 11 52 1 57 11 53 1 58 12 54 1 59 12 55 1 60 18 56 1 61 20 57 1 62 21 58 1 63 22 59 1 64 22 60 1 65 22 61 1 66 27 62 1 67 32 63 1 68 32 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 36 69 1 74 38 70 1 75 40 71 1 76 40 72 1 @SUBSTRUCTURE 1 noname 1