@MOLECULE 121488136 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -6.2980 -2.8356 -3.1972 O.3 1 noname -0.3473 2 O2 -4.1242 -2.6950 -3.5306 O.3 1 noname -0.3473 3 O3 -6.5117 -1.5342 3.8664 O.2 1 noname -0.2940 4 N1 -4.2489 -3.1300 0.4288 N.3 1 noname -0.3021 5 N2 -2.6251 0.2885 5.6457 N.3 1 noname -0.0572 6 C1 -5.0744 -2.8326 -2.4569 C.3 1 noname 0.1707 7 C2 -4.8965 -4.2603 -1.8290 C.3 1 noname 0.0142 8 C3 -4.9853 -1.6492 -1.4264 C.3 1 noname 0.0142 9 C4 -4.3418 -1.8592 2.6411 C.3 1 noname 0.0355 10 C5 -4.8145 -4.3529 -0.2644 C.3 1 noname 0.0033 11 C6 -3.8877 -1.9216 -0.3945 C.3 1 noname 0.0033 12 C7 -5.0726 -2.7787 1.6380 C.3 1 noname 0.0083 13 C8 -3.1167 -2.6251 3.2512 C.3 1 noname -0.0366 14 C9 -2.3533 -1.8767 4.3886 C.3 1 noname -0.0132 15 C10 -5.2910 -1.2976 3.7380 C.2 1 noname 0.1046 16 C11 -4.4562 -0.4235 4.6030 C.2 1 noname -0.0081 17 C12 -3.1207 -0.7176 4.9130 C.2 1 noname -0.0726 18 C13 -6.1744 -1.8324 -4.2268 C.3 1 noname 0.0737 19 C14 -4.6753 -1.8386 -4.5624 C.3 1 noname 0.0737 20 C15 -4.7487 0.8209 5.1370 C.2 1 noname -0.0277 21 C16 -3.5830 1.2265 5.7884 C.2 1 noname -0.1196 22 C17 -6.0085 1.5523 5.0392 C.3 1 noname 0.0156 23 C18 -3.4242 2.4817 6.5171 C.3 1 noname 0.0047 24 C19 -5.9890 2.4368 3.7910 C.3 1 noname -0.0612 25 H1 -5.9428 -1.5377 -0.9176 H 1 noname 0.0334 26 H2 -4.7713 -0.7413 -1.9902 H 1 noname 0.0334 27 H3 -5.6871 -4.9175 -2.1909 H 1 noname 0.0334 28 H4 -3.9270 -4.6071 -2.1868 H 1 noname 0.0334 29 H5 -3.9935 -0.9751 2.1010 H 1 noname 0.0400 30 H6 -5.8027 -4.5746 0.1387 H 1 noname 0.0432 31 H7 -4.2485 -5.2332 0.0403 H 1 noname 0.0432 32 H8 -3.7803 -1.0557 0.2588 H 1 noname 0.0432 33 H9 -2.9783 -2.0954 -0.9696 H 1 noname 0.0432 34 H10 -6.0009 -2.3042 1.3199 H 1 noname 0.0438 35 H11 -5.3604 -3.6899 2.1624 H 1 noname 0.0438 36 H12 -3.4415 -3.6008 3.6127 H 1 noname 0.0278 37 H13 -2.4156 -2.8672 2.4525 H 1 noname 0.0278 38 H14 -2.1422 -2.5707 5.2022 H 1 noname 0.0329 39 H15 -1.3928 -1.4922 4.0455 H 1 noname 0.0329 40 H16 -6.7444 -2.1397 -5.1037 H 1 noname 0.0591 41 H17 -6.4532 -0.8593 -3.8225 H 1 noname 0.0591 42 H18 -4.5233 -2.3008 -5.5378 H 1 noname 0.0591 43 H19 -4.2917 -0.8187 -4.5335 H 1 noname 0.0591 44 H20 -1.7280 0.3344 6.0120 H 1 noname 0.1521 45 H21 -6.8349 0.8449 4.9704 H 1 noname 0.0314 46 H22 -6.1364 2.1756 5.9242 H 1 noname 0.0314 47 H23 -3.1783 2.2693 7.5575 H 1 noname 0.0293 48 H24 -4.3544 3.0482 6.4720 H 1 noname 0.0293 49 H25 -2.6215 3.0648 6.0657 H 1 noname 0.0293 50 H26 -6.9296 2.9829 3.7179 H 1 noname 0.0234 51 H27 -5.8611 1.8136 2.9059 H 1 noname 0.0234 52 H28 -5.1626 3.1442 3.8598 H 1 noname 0.0234 @BOND 1 1 6 1 2 1 18 1 3 2 6 1 4 2 19 1 5 3 15 2 6 4 10 1 7 4 11 1 8 4 12 1 9 5 17 1 10 5 21 1 11 5 44 1 12 6 7 1 13 6 8 1 14 7 10 1 15 7 27 1 16 7 28 1 17 8 11 1 18 8 25 1 19 8 26 1 20 9 12 1 21 9 13 1 22 9 15 1 23 9 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 12 34 1 29 12 35 1 30 13 14 1 31 13 36 1 32 13 37 1 33 14 17 1 34 14 38 1 35 14 39 1 36 15 16 1 37 16 17 2 38 16 20 1 39 18 19 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 21 2 45 20 22 1 46 21 23 1 47 22 24 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 @SUBSTRUCTURE 1 noname 1