@MOLECULE 50362928 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8537 1.6920 1.1174 O.2 1 noname -0.2499 2 C1 -0.6044 2.2571 2.2041 C.2 1 noname 0.1387 3 N1 0.1400 1.7334 3.2018 N.3 1 noname -0.0778 4 N2 -1.0375 3.4833 2.5605 N.3 1 noname -0.0857 5 C2 0.1776 2.6382 4.1971 C.2 1 noname 0.0950 6 C3 0.6508 0.4066 3.2143 C.3 1 noname 0.0167 7 C4 -0.5547 3.7372 3.7858 C.2 1 noname 0.0850 8 N3 0.6962 2.6610 5.4619 N.2 1 noname -0.2001 9 C5 -0.3570 -0.5510 3.8627 C.3 1 noname -0.0232 10 N4 -0.7095 4.8272 4.5768 N.2 1 noname -0.2043 11 C6 0.5513 3.7308 6.3136 C.2 1 noname 0.0500 12 C7 0.0657 -2.0325 3.6804 C.3 1 noname -0.0254 13 C8 -0.7249 -0.1020 5.3044 C.3 1 noname -0.0254 14 C9 -0.1770 4.8658 5.8323 C.2 1 noname 0.0379 15 C10 1.1531 3.6678 7.6132 C.2 1 noname -0.0206 16 C11 -0.2069 -2.9317 4.9417 C.3 1 noname 0.0470 17 C12 0.0866 -0.8522 6.3897 C.3 1 noname 0.0470 18 C13 1.2159 2.4086 8.3147 C.2 1 noname -0.0209 19 C14 1.7144 4.8655 8.1748 C.2 1 noname -0.0209 20 O2 0.0209 -2.3002 6.2468 O.3 1 noname -0.3812 21 C15 1.7850 2.3641 9.6168 C.2 1 noname -0.0223 22 C16 2.2819 4.8300 9.4611 C.2 1 noname -0.0223 23 C17 2.2724 3.5943 10.1811 C.2 1 noname -0.0112 24 C18 2.5989 3.7020 11.5541 C.2 1 noname -0.0332 25 N5 3.2415 4.7361 12.1364 N.2 1 noname -0.2367 26 N6 2.1497 2.8760 12.5147 N.3 1 noname -0.0438 27 C19 3.1520 4.5968 13.4628 C.2 1 noname 0.0067 28 C20 2.4596 3.4174 13.7005 C.2 1 noname -0.0811 29 H1 -1.6180 4.0995 2.0097 H 1 noname 0.1401 30 H2 0.7494 0.1285 2.1650 H 1 noname 0.0443 31 H3 1.5333 0.4463 3.8529 H 1 noname 0.0443 32 H4 -1.3000 -0.4845 3.3202 H 1 noname 0.0318 33 H5 -0.5719 -2.4231 2.8873 H 1 noname 0.0293 34 H6 1.1477 -2.0141 3.5505 H 1 noname 0.0293 35 H7 -0.4319 0.9451 5.3799 H 1 noname 0.0293 36 H8 -1.7656 -0.3890 5.4550 H 1 noname 0.0293 37 H9 -0.3274 5.7669 6.4268 H 1 noname 0.0863 38 H10 -1.2734 -3.1567 4.9417 H 1 noname 0.0566 39 H11 0.5211 -3.7424 4.9119 H 1 noname 0.0566 40 H12 1.1366 -0.6033 6.2361 H 1 noname 0.0566 41 H13 -0.3884 -0.6438 7.3484 H 1 noname 0.0566 42 H14 0.8344 1.4934 7.8620 H 1 noname 0.0629 43 H15 1.7096 5.8052 7.6225 H 1 noname 0.0629 44 H16 1.8455 1.4222 10.1620 H 1 noname 0.0630 45 H17 2.7165 5.7340 9.8876 H 1 noname 0.0630 46 H18 1.6644 2.0020 12.3708 H 1 noname 0.1537 47 H19 3.5573 5.2958 14.1944 H 1 noname 0.0853 48 H20 2.2000 2.9844 14.6665 H 1 noname 0.0806 @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 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 1 32 27 28 2 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 26 46 1 51 27 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1