@MOLECULE 50043408 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.0073 -3.2115 -1.1600 O.3 1 noname -0.3783 2 C1 2.0260 -2.1427 -0.1654 C.3 1 noname 0.0625 3 C2 0.9355 -3.3083 -2.1486 C.3 1 noname 0.0599 4 C3 0.6265 -1.6546 0.3272 C.3 1 noname 0.0366 5 C4 -0.3624 -2.5071 -1.8548 C.3 1 noname 0.0285 6 N1 -0.4504 -2.2625 -0.4331 N.3 1 noname -0.0806 7 C5 0.6055 -0.1192 0.2217 C.3 1 noname -0.0469 8 C6 -1.5596 -2.7623 0.1785 C.2 1 noname 0.0608 9 N2 -1.6797 -4.1075 0.3624 N.2 1 noname -0.2757 10 C7 -2.7020 -2.0071 0.5450 C.2 1 noname -0.0150 11 C8 -2.7943 -4.7749 0.8094 C.2 1 noname 0.0152 12 N3 -2.9638 -0.6955 0.5213 N.2 1 noname -0.2314 13 C9 -3.8586 -2.6371 0.9981 C.2 1 noname 0.0683 14 C10 -2.7793 -6.1850 0.8931 C.2 1 noname 0.0080 15 C11 -3.9541 -4.0207 1.1285 C.2 1 noname -0.0296 16 C12 -4.2347 -0.5380 0.9560 C.2 1 noname -0.0518 17 N4 -4.7991 -1.7252 1.2526 N.3 1 noname -0.0103 18 C13 -1.9559 -6.9891 0.0462 C.2 1 noname -0.0139 19 C14 -3.5341 -6.9085 1.8733 C.2 1 noname -0.0094 20 C15 -6.1056 -1.9550 1.7302 C.3 1 noname -0.0570 21 C16 -1.8230 -8.3713 0.2341 C.2 1 noname 0.0302 22 C17 -1.0664 -6.6515 -0.9657 C.2 1 noname -0.0343 23 N5 -3.4986 -8.2734 1.9115 N.2 1 noname -0.2524 24 N6 -0.8138 -8.8265 -0.5206 N.3 1 noname -0.0507 25 C18 -2.6922 -9.0475 1.1222 C.2 1 noname 0.0022 26 C19 -0.3180 -7.7995 -1.2452 C.2 1 noname -0.1105 27 H1 2.5242 -2.5896 0.6949 H 1 noname 0.0582 28 H2 2.4864 -1.3034 -0.6865 H 1 noname 0.0582 29 H3 1.3691 -2.8732 -3.0490 H 1 noname 0.0580 30 H4 0.6577 -4.3621 -2.1318 H 1 noname 0.0580 31 H5 0.4013 -1.9828 1.3420 H 1 noname 0.0492 32 H6 -0.2659 -1.5246 -2.3168 H 1 noname 0.0459 33 H7 -1.2146 -3.1421 -2.0972 H 1 noname 0.0459 34 H8 0.5996 0.3137 1.2220 H 1 noname 0.0247 35 H9 1.4910 0.2202 -0.3158 H 1 noname 0.0247 36 H10 -0.2888 0.1959 -0.3158 H 1 noname 0.0247 37 H11 -4.8820 -4.4860 1.4608 H 1 noname 0.0666 38 H12 -4.7395 0.4230 1.0547 H 1 noname 0.1015 39 H13 -4.1552 -6.4044 2.6136 H 1 noname 0.0846 40 H14 -6.0994 -1.9539 2.8202 H 1 noname 0.0436 41 H15 -6.7679 -1.1678 1.3699 H 1 noname 0.0436 42 H16 -6.4596 -2.9209 1.3699 H 1 noname 0.0436 43 H17 -0.9740 -5.6774 -1.4460 H 1 noname 0.0643 44 H18 -0.4833 -9.7807 -0.5400 H 1 noname 0.1522 45 H19 -2.7394 -10.1339 1.1962 H 1 noname 0.0859 46 H20 0.5279 -7.8816 -1.9277 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 13 17 1 18 13 15 1 19 14 18 2 20 14 19 1 21 16 17 1 22 17 20 1 23 18 21 1 24 18 22 1 25 19 23 2 26 21 24 1 27 21 25 2 28 22 26 2 29 23 25 1 30 24 26 1 31 2 27 1 32 2 28 1 33 3 29 1 34 3 30 1 35 4 31 1 36 5 32 1 37 5 33 1 38 7 34 1 39 7 35 1 40 7 36 1 41 15 37 1 42 16 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 20 42 1 47 22 43 1 48 24 44 1 49 25 45 1 50 26 46 1 @SUBSTRUCTURE 1 noname 1