@MOLECULE 142994 48 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.4503 0.0350 0.0117 O.3 1 noname -0.3533 2 C1 1.8619 1.2905 -0.3118 C.2 1 noname 0.1319 3 C2 0.1146 0.0845 0.1699 C.2 1 noname 0.0336 4 N1 0.8133 2.1367 -0.3611 N.2 1 noname -0.2002 5 N2 3.1341 1.6383 -0.5487 N.3 1 noname -0.0643 6 C3 -0.2731 1.4101 -0.0650 C.2 1 noname 0.0476 7 C4 -0.7861 -0.9594 0.5119 C.2 1 noname 0.0064 8 C5 -1.6196 1.7960 0.0179 C.2 1 noname 0.0242 9 C6 -2.1501 -0.5610 0.5961 C.2 1 noname -0.0125 10 C7 -2.5898 0.7888 0.3498 C.2 1 noname -0.0094 11 C8 -3.9990 1.1284 0.3987 C.2 1 noname 0.0331 12 N3 -4.9193 0.1158 0.5005 N.2 1 noname -0.1964 13 C9 -4.5020 2.4778 0.3154 C.2 1 noname -0.0007 14 C10 -6.2502 0.3451 0.4960 C.2 1 noname 0.0669 15 C11 -5.8836 2.7478 0.2783 C.2 1 noname 0.0064 16 N4 -7.0914 -0.6760 0.6095 N.2 1 noname -0.2052 17 C12 -6.7885 1.6596 0.3335 C.2 1 noname 0.0166 18 C13 -8.4280 -0.5245 0.5153 C.2 1 noname 0.0724 19 N5 -8.1432 1.8235 0.2606 N.2 1 noname -0.2210 20 N6 -9.0416 -1.6950 0.4902 N.3 1 noname -0.0847 21 C14 -8.9992 0.7521 0.3427 C.2 1 noname 0.0293 22 C15 -8.8301 -2.6656 -0.4999 C.3 1 noname 0.0249 23 C16 -9.4020 -2.5155 1.5886 C.3 1 noname 0.0249 24 C17 -8.9779 -3.6559 0.6530 C.3 1 noname -0.0329 25 N7 -9.8288 -4.7350 0.3007 N.3 1 noname -0.0468 26 C18 -9.2906 -5.9558 0.2578 C.2 1 noname -0.0465 27 C19 -11.1158 -4.7826 -0.0655 C.2 1 noname -0.0847 28 N8 -10.2402 -6.8071 -0.1553 N.2 1 noname -0.2522 29 C20 -7.9140 -6.3019 0.5996 C.3 1 noname 0.0419 30 C21 -11.3714 -6.1220 -0.3551 C.2 1 noname 0.0030 31 H1 3.8442 0.9256 -0.6380 H 1 noname 0.1278 32 H2 3.3828 2.6131 -0.6380 H 1 noname 0.1278 33 H3 -0.4575 -1.9825 0.6948 H 1 noname 0.0651 34 H4 -1.8996 2.8329 -0.1675 H 1 noname 0.0653 35 H5 -2.8872 -1.3195 0.8595 H 1 noname 0.0630 36 H6 -3.8143 3.3227 0.2791 H 1 noname 0.0646 37 H7 -6.2437 3.7742 0.2086 H 1 noname 0.0647 38 H8 -10.0760 0.9070 0.2744 H 1 noname 0.0873 39 H9 -9.6699 -2.7039 -1.1937 H 1 noname 0.0455 40 H10 -7.8100 -2.6175 -0.8811 H 1 noname 0.0455 41 H11 -8.7139 -2.3802 2.4231 H 1 noname 0.0455 42 H12 -10.4781 -2.4925 1.7603 H 1 noname 0.0455 43 H13 -8.2303 -4.3534 1.0308 H 1 noname 0.0536 44 H14 -11.7952 -3.9318 -0.1159 H 1 noname 0.0808 45 H15 -7.8047 -6.3294 1.6838 H 1 noname 0.0309 46 H16 -7.6718 -7.2805 0.1851 H 1 noname 0.0309 47 H17 -7.2377 -5.5543 0.1851 H 1 noname 0.0309 48 H18 -12.3106 -6.5650 -0.6865 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 2 33 26 29 1 34 27 30 2 35 28 30 1 36 5 31 1 37 5 32 1 38 7 33 1 39 8 34 1 40 9 35 1 41 13 36 1 42 15 37 1 43 21 38 1 44 22 39 1 45 22 40 1 46 23 41 1 47 23 42 1 48 24 43 1 49 27 44 1 50 29 45 1 51 29 46 1 52 29 47 1 53 30 48 1 @SUBSTRUCTURE 1 noname 1