@MOLECULE 251631 69 74 1 SMALL USER_CHARGES @ATOM 1 S1 -7.3016 -5.1553 -1.0949 S 1 noname 0.0495 2 O1 -7.3574 -6.1867 0.1139 O.2 1 noname -0.1896 3 O2 -8.6737 -4.3557 -1.1731 O.2 1 noname -0.1896 4 C1 -5.9471 -3.9988 -0.8348 C.3 1 noname 0.1259 5 C2 -7.0396 -6.0495 -2.6350 C.3 1 noname 0.0469 6 C3 -4.7265 -4.8469 -0.7976 C.2 1 noname 0.0572 7 C4 -5.9846 -3.1278 -2.1286 C.3 1 noname -0.0119 8 C5 -6.2717 -3.2496 0.4975 C.3 1 noname -0.0119 9 N1 -3.6950 -4.5135 0.0086 N.2 1 noname -0.2337 10 C6 -4.5883 -6.0272 -1.5627 C.2 1 noname 0.0537 11 C7 -6.4038 -1.6328 -2.0034 C.3 1 noname 0.0102 12 C8 -5.7825 -1.7671 0.5519 C.3 1 noname 0.0102 13 C9 -2.5592 -5.2229 0.1860 C.2 1 noname 0.0576 14 O3 -5.6315 -6.4969 -2.3638 O.3 1 noname -0.2541 15 C10 -3.3567 -6.7578 -1.4903 C.2 1 noname 0.0733 16 N2 -6.1016 -0.9766 -0.6830 N.3 1 noname -0.0283 17 N3 -2.4213 -6.3467 -0.5797 N.2 1 noname -0.2189 18 C11 -1.5489 -4.7722 1.1106 C.2 1 noname -0.0001 19 C12 -5.2315 -7.0492 -3.6335 C.3 1 noname 0.0719 20 N4 -3.1414 -7.7782 -2.4108 N.3 1 noname -0.0766 21 C13 -6.1181 0.3612 -0.6075 C.2 1 noname 0.0511 22 C14 -0.4245 -5.5533 1.5116 C.2 1 noname -0.0066 23 C15 -1.6328 -3.4446 1.6570 C.2 1 noname -0.0156 24 C16 -4.1082 -8.0986 -3.4601 C.3 1 noname 0.0633 25 C17 -1.9330 -8.5713 -2.3960 C.3 1 noname 0.0286 26 O4 -5.8704 0.9290 0.4782 O.2 1 noname -0.2519 27 O5 -6.4023 1.0957 -1.7040 O.3 1 noname -0.2003 28 C18 0.5672 -5.0319 2.3636 C.2 1 noname -0.0793 29 C19 -0.0310 -6.8591 1.2136 C.2 1 noname -0.0304 30 C20 -0.6404 -2.9143 2.5219 C.2 1 noname -0.0383 31 C21 -4.6289 -9.5185 -3.1065 C.3 1 noname 0.0650 32 C22 -2.3282 -10.0749 -2.2837 C.3 1 noname 0.0600 33 C23 -6.4199 2.5133 -1.6240 C.3 1 noname 0.0549 34 N5 1.5189 -5.9512 2.5677 N.3 1 noname -0.0764 35 C24 0.4821 -3.7099 2.8784 C.2 1 noname -0.0289 36 C25 1.1750 -7.0647 1.8819 C.2 1 noname -0.1103 37 O6 -3.4855 -10.4281 -3.1003 O.3 1 noname -0.3782 38 C26 -6.7665 3.0972 -2.9950 C.3 1 noname -0.0409 39 H1 -7.0723 -7.1219 -2.4425 H 1 noname 0.0426 40 H2 -7.8213 -5.7841 -3.3467 H 1 noname 0.0426 41 H3 -6.0666 -5.7841 -3.0482 H 1 noname 0.0426 42 H4 -4.9521 -3.0992 -2.4765 H 1 noname 0.0302 43 H5 -6.7566 -3.5824 -2.7494 H 1 noname 0.0302 44 H6 -7.3594 -3.2018 0.5501 H 1 noname 0.0302 45 H7 -5.7111 -3.7723 1.2725 H 1 noname 0.0302 46 H8 -5.7993 -1.0877 -2.7283 H 1 noname 0.0437 47 H9 -7.4911 -1.6165 -2.0784 H 1 noname 0.0437 48 H10 -6.3441 -1.2831 1.3509 H 1 noname 0.0437 49 H11 -4.6938 -1.7999 0.5936 H 1 noname 0.0437 50 H12 -6.1138 -7.5684 -4.0079 H 1 noname 0.0589 51 H13 -4.8161 -6.2093 -4.1903 H 1 noname 0.0589 52 H14 -2.4849 -2.8133 1.4049 H 1 noname 0.0630 53 H15 -3.5825 -8.0598 -4.4142 H 1 noname 0.0520 54 H16 -1.4649 -8.4135 -3.3676 H 1 noname 0.0459 55 H17 -1.4060 -8.2884 -1.4847 H 1 noname 0.0459 56 H18 -0.5599 -7.5752 0.5846 H 1 noname 0.0643 57 H19 -0.7399 -1.9008 2.9105 H 1 noname 0.0623 58 H20 -5.0031 -9.4971 -2.0830 H 1 noname 0.0583 59 H21 -5.2766 -9.8534 -3.9167 H 1 noname 0.0583 60 H22 -1.5064 -10.6562 -2.7018 H 1 noname 0.0580 61 H23 -2.6507 -10.2475 -1.2569 H 1 noname 0.0580 62 H24 -7.2319 2.7559 -0.9385 H 1 noname 0.0570 63 H25 -5.3974 2.8036 -1.3821 H 1 noname 0.0570 64 H26 2.3452 -5.8274 3.1353 H 1 noname 0.1522 65 H27 1.2601 -3.3151 3.5318 H 1 noname 0.0642 66 H28 1.7713 -7.9771 1.8697 H 1 noname 0.0789 67 H29 -6.9450 2.2860 -3.7008 H 1 noname 0.0254 68 H30 -7.6636 3.7108 -2.9123 H 1 noname 0.0254 69 H31 -5.9380 3.7108 -3.3486 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 16 21 1 23 18 22 2 24 18 23 1 25 24 19 1 26 20 25 1 27 24 20 1 28 21 26 2 29 21 27 1 30 22 28 1 31 22 29 1 32 23 30 2 33 24 31 1 34 25 32 1 35 27 33 1 36 28 34 1 37 28 35 2 38 29 36 2 39 30 35 1 40 31 37 1 41 32 37 1 42 33 38 1 43 34 36 1 44 5 39 1 45 5 40 1 46 5 41 1 47 7 42 1 48 7 43 1 49 8 44 1 50 8 45 1 51 11 46 1 52 11 47 1 53 12 48 1 54 12 49 1 55 19 50 1 56 19 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 29 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 35 65 1 71 36 66 1 72 38 67 1 73 38 68 1 74 38 69 1 @SUBSTRUCTURE 1 noname 1