@MOLECULE 111642 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 5.9937 -4.8315 2.6132 O.3 1 noname -0.3962 2 C1 4.6538 -4.3618 2.6355 C.3 1 noname 0.0434 3 C2 4.4517 -3.4541 3.8505 C.3 1 noname -0.0269 4 C3 3.0080 -2.9481 3.8745 C.3 1 noname -0.0368 5 C4 2.0300 -4.1658 3.9649 C.3 1 noname -0.0370 6 C5 2.8788 -1.7905 4.9174 C.3 1 noname -0.0370 7 C6 0.7336 -3.9449 4.8222 C.3 1 noname 0.0048 8 C7 1.8607 -2.0736 6.0586 C.3 1 noname 0.0048 9 N1 0.6611 -2.6799 5.5310 N.3 1 noname -0.0900 10 C8 -0.4791 -1.9283 5.5958 C.2 1 noname 0.0563 11 N2 -0.5655 -0.8914 4.6997 N.2 1 noname -0.2405 12 C9 -1.4830 -2.1146 6.5948 C.2 1 noname 0.0226 13 C10 -1.5675 0.0300 4.7332 C.2 1 noname 0.0409 14 C11 -1.4557 -3.1004 7.4479 C.1 1 noname -0.0108 15 C12 -2.5147 -1.1433 6.6183 C.2 1 noname 0.0318 16 N3 -2.5114 -0.1239 5.7059 N.2 1 noname -0.2612 17 C13 -1.4176 -4.0093 8.2128 C.1 1 noname -0.0214 18 C14 -3.5788 -1.2303 7.6142 C.3 1 noname 0.0469 19 C15 -1.3736 -4.9871 9.0330 C.2 1 noname -0.0012 20 C16 -3.1696 -0.4532 8.8670 C.3 1 noname -0.0597 21 C17 -0.3815 -5.9973 8.8758 C.2 1 noname 0.0138 22 C18 -2.3225 -5.0569 10.1023 C.2 1 noname -0.0239 23 N4 -0.3766 -7.0302 9.7867 N.2 1 noname -0.2580 24 C19 -2.2931 -6.1408 11.0325 C.2 1 noname -0.0291 25 C20 -1.2832 -7.1264 10.8345 C.2 1 noname -0.0077 26 C21 -1.1998 -8.2597 11.7512 C.3 1 noname 0.0297 27 H1 6.3091 -4.9420 3.5132 H 1 noname 0.2100 28 H2 4.5439 -3.7536 1.7377 H 1 noname 0.0563 29 H3 4.0366 -5.2499 2.7711 H 1 noname 0.0563 30 H4 4.5811 -4.0784 4.7346 H 1 noname 0.0293 31 H5 5.0883 -2.5821 3.7012 H 1 noname 0.0293 32 H6 2.7237 -2.4697 2.9373 H 1 noname 0.0304 33 H7 1.6795 -4.3294 2.9458 H 1 noname 0.0282 34 H8 2.5895 -4.9463 4.4806 H 1 noname 0.0282 35 H9 3.8520 -1.7164 5.4027 H 1 noname 0.0282 36 H10 2.4770 -0.9385 4.3690 H 1 noname 0.0282 37 H11 -0.1051 -3.9041 4.1272 H 1 noname 0.0435 38 H12 0.7466 -4.6902 5.6175 H 1 noname 0.0435 39 H13 2.2964 -2.8267 6.7153 H 1 noname 0.0435 40 H14 1.5408 -1.1146 6.4659 H 1 noname 0.0435 41 H15 -1.6118 0.8502 4.0167 H 1 noname 0.1062 42 H16 -4.4394 -0.7228 7.1784 H 1 noname 0.0329 43 H17 -3.6479 -2.2831 7.8878 H 1 noname 0.0329 44 H18 -2.9104 -1.1539 9.6607 H 1 noname 0.0234 45 H19 -2.3075 0.1740 8.6401 H 1 noname 0.0234 46 H20 -3.9995 0.1740 9.1927 H 1 noname 0.0234 47 H21 0.3582 -5.9803 8.0754 H 1 noname 0.0852 48 H22 -3.0757 -4.2763 10.2094 H 1 noname 0.0636 49 H23 -3.0066 -6.2124 11.8534 H 1 noname 0.0642 50 H24 -1.2264 -7.8983 12.7792 H 1 noname 0.0295 51 H25 -2.0429 -8.9288 11.5794 H 1 noname 0.0295 52 H26 -0.2678 -8.7982 11.5794 H 1 noname 0.0295 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 1 27 1 30 2 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 13 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 24 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @SUBSTRUCTURE 1 noname 1