@MOLECULE 127436 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.5556 -2.6611 1.8995 O.2 1 noname -0.2509 2 C1 1.5466 -1.4191 2.0411 C.2 1 noname 0.1315 3 N1 1.7388 -0.5268 1.0311 N.3 1 noname -0.0966 4 N2 1.3463 -0.7895 3.2083 N.3 1 noname -0.1028 5 C2 1.6626 0.6949 1.5806 C.2 1 noname 0.0661 6 C3 1.9489 -0.7981 -0.3791 C.3 1 noname 0.0280 7 C4 1.4497 0.5193 2.9453 C.2 1 noname 0.0538 8 C5 1.0808 -1.3849 4.4585 C.3 1 noname 0.0008 9 C6 1.7366 1.9968 1.0321 C.2 1 noname 0.0549 10 C7 3.4559 -0.6666 -0.8118 C.3 1 noname -0.0129 11 C8 1.1108 -1.9865 -0.9737 C.3 1 noname -0.0129 12 C9 1.3889 1.6096 3.8397 C.2 1 noname 0.0381 13 N3 1.7944 2.2731 -0.2859 N.2 1 noname -0.2147 14 C10 1.6941 3.0766 1.9663 C.2 1 noname 0.0291 15 C11 3.9158 -1.7706 -1.8067 C.3 1 noname 0.0482 16 C12 2.0020 -3.2577 -1.0228 C.3 1 noname 0.0482 17 N4 1.5386 2.8452 3.2852 N.2 1 noname -0.2294 18 C13 1.8126 3.5662 -0.7484 C.2 1 noname 0.0272 19 C14 1.7618 4.4216 1.5282 C.2 1 noname 0.0057 20 O2 3.3256 -3.0939 -1.6258 O.3 1 noname -0.3811 21 C15 1.8130 3.7908 -2.1627 C.2 1 noname -0.0031 22 C16 1.8258 4.6688 0.1540 C.2 1 noname 0.0001 23 C17 2.4215 2.8623 -3.0596 C.2 1 noname 0.0327 24 C18 1.2097 4.9424 -2.7724 C.2 1 noname 0.0327 25 N5 2.4208 3.0967 -4.4024 N.2 1 noname -0.2294 26 N6 1.2432 5.1420 -4.1181 N.2 1 noname -0.2294 27 C19 1.8464 4.2228 -4.9433 C.2 1 noname 0.0888 28 N7 1.8745 4.4232 -6.2680 N.3 1 noname -0.0796 29 H1 1.4422 0.0695 -0.8017 H 1 noname 0.0478 30 H2 1.1026 -2.4699 4.3561 H 1 noname 0.0404 31 H3 1.8379 -1.0726 5.1778 H 1 noname 0.0404 32 H4 0.0968 -1.0726 4.8080 H 1 noname 0.0404 33 H5 3.5328 0.2733 -1.3585 H 1 noname 0.0306 34 H6 4.0449 -0.8209 0.0924 H 1 noname 0.0306 35 H7 0.3063 -2.1953 -0.2686 H 1 noname 0.0306 36 H8 0.8769 -1.7281 -2.0065 H 1 noname 0.0306 37 H9 1.2330 1.5020 4.9131 H 1 noname 0.0857 38 H10 3.5719 -1.4617 -2.7938 H 1 noname 0.0566 39 H11 4.9787 -1.9293 -1.6248 H 1 noname 0.0566 40 H12 2.2127 -3.5287 0.0117 H 1 noname 0.0566 41 H13 1.4964 -3.9656 -1.6796 H 1 noname 0.0566 42 H14 1.7647 5.2510 2.2354 H 1 noname 0.0646 43 H15 1.8845 5.6962 -0.2052 H 1 noname 0.0646 44 H16 2.9004 1.9480 -2.7092 H 1 noname 0.0848 45 H17 0.6999 5.7047 -2.1833 H 1 noname 0.0848 46 H18 1.0106 4.4987 -6.7857 H 1 noname 0.1273 47 H19 2.7596 4.4987 -6.7487 H 1 noname 0.1273 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 6 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 10 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 28 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1