@MOLECULE 50362902 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.9738 -0.2799 -0.4109 O.2 1 noname -0.2496 2 C1 1.1149 0.5736 -0.7213 C.2 1 noname 0.1396 3 N1 0.4806 0.6030 -1.9119 N.3 1 noname -0.0758 4 N2 0.7160 1.5713 0.0968 N.3 1 noname -0.0856 5 C2 -0.3458 1.6569 -1.8517 C.2 1 noname 0.0949 6 C3 0.6512 -0.2873 -2.9919 C.3 1 noname 0.0389 7 C4 -0.2300 2.2309 -0.5817 C.2 1 noname 0.0836 8 N3 -1.2348 2.1790 -2.7510 N.2 1 noname -0.2013 9 C5 -0.2822 -1.4017 -2.8560 C.2 1 noname -0.0386 10 N4 -1.0429 3.2843 -0.2447 N.2 1 noname -0.2044 11 C6 -2.0409 3.2452 -2.4385 C.2 1 noname 0.0499 12 C7 -1.2247 -1.6438 -3.8486 C.2 1 noname -0.0223 13 C8 -0.2283 -2.2206 -1.7341 C.2 1 noname -0.0639 14 C9 -1.9541 3.8079 -1.1268 C.2 1 noname 0.0366 15 C10 -2.9231 3.7669 -3.3775 C.2 1 noname -0.0409 16 C11 -2.1134 -2.7048 -3.7192 C.2 1 noname 0.0019 17 C12 -1.1169 -3.2816 -1.6048 C.2 1 noname -0.0497 18 C13 -2.6178 3.6972 -4.7318 C.2 1 noname -0.0207 19 C14 -4.1104 4.3584 -2.9622 C.2 1 noname -0.0207 20 O2 -3.0288 -2.9400 -4.6831 O.3 1 noname -0.2771 21 C15 -2.0595 -3.5237 -2.5973 C.2 1 noname -0.0305 22 C16 -3.5000 4.2190 -5.6708 C.2 1 noname -0.0231 23 C17 -4.9925 4.8801 -3.9012 C.2 1 noname -0.0231 24 C18 -4.2174 -2.2192 -4.3931 C.3 1 noname 0.0423 25 C19 -4.6873 4.8104 -5.2555 C.2 1 noname 0.0104 26 O3 -5.5441 5.3172 -6.1674 O.3 1 noname -0.2848 27 H1 1.0553 1.7810 1.0247 H 1 noname 0.1401 28 H2 0.3699 0.2654 -3.8883 H 1 noname 0.0491 29 H3 1.6584 -0.6926 -2.8952 H 1 noname 0.0491 30 H4 -1.2670 -1.0017 -4.7283 H 1 noname 0.0653 31 H5 0.5108 -2.0307 -0.9558 H 1 noname 0.0626 32 H6 -2.5827 4.6360 -0.7993 H 1 noname 0.0863 33 H7 -1.0747 -3.9237 -0.7250 H 1 noname 0.0623 34 H8 -1.6868 3.2334 -5.0575 H 1 noname 0.0630 35 H9 -4.3497 4.4130 -1.9002 H 1 noname 0.0630 36 H10 -2.7563 -4.3557 -2.4958 H 1 noname 0.0650 37 H11 -3.2607 4.1643 -6.7328 H 1 noname 0.0650 38 H12 -5.9236 5.3440 -3.5755 H 1 noname 0.0650 39 H13 -4.3420 -2.1436 -3.3129 H 1 noname 0.0535 40 H14 -4.1497 -1.2194 -4.8219 H 1 noname 0.0535 41 H15 -5.0727 -2.7413 -4.8219 H 1 noname 0.0535 42 H16 -6.2734 5.7486 -5.7162 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 2 19 15 18 2 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 19 23 2 26 20 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 24 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1