@MOLECULE 111732 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4114 -5.8228 1.9691 O.2 1 noname -0.2917 2 C1 0.4146 -4.8849 1.9489 C.2 1 noname 0.0449 3 N1 1.8435 -4.9835 2.3435 N.3 1 noname -0.0748 4 C2 0.1146 -3.4266 1.5071 C.3 1 noname 0.0784 5 C3 2.2026 -4.1343 3.5171 C.3 1 noname 0.0160 6 N2 0.8125 -2.4034 2.2873 N.3 1 noname -0.0831 7 C4 1.7542 -2.6485 3.3690 C.3 1 noname 0.0181 8 C5 0.6962 -1.1155 1.8388 C.2 1 noname 0.0567 9 N3 1.8223 -0.5424 1.2978 N.2 1 noname -0.2396 10 C6 -0.5551 -0.4259 1.8041 C.2 1 noname 0.0236 11 C7 1.7918 0.6325 0.6115 C.2 1 noname 0.0411 12 C8 -1.6257 -0.8707 2.4025 C.1 1 noname -0.0110 13 C9 -0.5747 0.7774 1.0594 C.2 1 noname 0.0321 14 N4 0.5779 1.2431 0.4892 N.2 1 noname -0.2604 15 C10 -2.5890 -1.2916 2.9604 C.1 1 noname -0.0264 16 C11 -1.8219 1.5196 0.9003 C.3 1 noname 0.0469 17 C12 -3.6222 -1.7456 3.5569 C.2 1 noname -0.0258 18 C13 -2.5490 1.0320 -0.3544 C.3 1 noname -0.0597 19 C14 -3.5785 -3.0322 4.1665 C.2 1 noname 0.0130 20 C15 -4.8148 -0.9550 3.6059 C.2 1 noname -0.0243 21 N5 -4.7199 -3.4755 4.7969 N.2 1 noname -0.2633 22 C16 -5.9841 -1.4413 4.2673 C.2 1 noname -0.0315 23 C17 -5.8924 -2.7328 4.8619 C.2 1 noname 0.0173 24 N6 -6.9577 -3.2411 5.4962 N.3 1 noname -0.1209 25 H1 2.5073 -5.5717 1.8602 H 1 noname 0.1310 26 H2 0.5069 -3.3155 0.4963 H 1 noname 0.0531 27 H3 -0.9425 -3.2479 1.7041 H 1 noname 0.0531 28 H4 1.6385 -4.5507 4.3516 H 1 noname 0.0446 29 H5 3.2923 -4.1323 3.5428 H 1 noname 0.0446 30 H6 1.1999 -2.3917 4.2718 H 1 noname 0.0448 31 H7 2.6386 -2.0752 3.0909 H 1 noname 0.0448 32 H8 2.6955 1.0635 0.1806 H 1 noname 0.1062 33 H9 -2.4381 1.2581 1.7605 H 1 noname 0.0329 34 H10 -1.5337 2.5573 0.7316 H 1 noname 0.0329 35 H11 -2.5575 -0.0578 -0.3690 H 1 noname 0.0234 36 H12 -3.5738 1.4033 -0.3478 H 1 noname 0.0234 37 H13 -2.0338 1.4033 -1.2403 H 1 noname 0.0234 38 H14 -2.6905 -3.6642 4.1510 H 1 noname 0.0853 39 H15 -4.8327 0.0277 3.1345 H 1 noname 0.0637 40 H16 -6.9019 -0.8553 4.3159 H 1 noname 0.0656 41 H17 -7.7358 -2.6432 5.7352 H 1 noname 0.1257 42 H18 -6.9825 -4.2221 5.7352 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 12 15 3 16 13 16 1 17 13 14 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 7 30 1 33 7 31 1 34 11 32 1 35 16 33 1 36 16 34 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 22 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1