@MOLECULE 118796504 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3310 -1.9734 -1.6296 O.3 1 noname -0.1992 2 O2 -4.3169 -3.1440 -4.3745 O.3 1 noname -0.3892 3 N1 -2.5482 -1.4295 -0.5081 N.2 1 noname -0.2094 4 N2 -1.8924 -2.4308 -5.7504 N.3 1 noname -0.3093 5 C1 -1.8327 -0.4928 1.5520 C.3 1 noname -0.0007 6 C2 -1.2812 0.9266 1.7404 C.3 1 noname -0.0445 7 C3 -0.6665 -0.2150 2.5575 C.3 1 noname -0.0445 8 C4 -1.5400 -1.1258 0.2440 C.2 1 noname 0.0612 9 C5 -0.1616 -1.4056 -0.2231 C.3 1 noname -0.0236 10 C6 -1.0637 -1.4758 -6.5419 C.3 1 noname 0.0099 11 C7 -2.3189 -1.9257 -4.4280 C.3 1 noname 0.0242 12 C8 -3.1406 -2.9047 -3.6324 C.3 1 noname 0.0925 13 C9 -3.5319 -2.2271 -2.3177 C.3 1 noname 0.1043 14 C10 -0.7492 -2.1483 -7.8828 C.3 1 noname -0.0474 15 C11 0.3203 -1.1819 -5.9082 C.3 1 noname -0.0474 16 C12 -1.7999 -0.1635 -6.9183 C.3 1 noname -0.0474 17 H1 -2.8759 -0.4656 1.9258 H 1 noname 0.0365 18 H2 -1.8405 1.6218 2.3588 H 1 noname 0.0273 19 H3 -0.7677 1.3106 0.8528 H 1 noname 0.0273 20 H4 -0.9331 -0.2309 3.6285 H 1 noname 0.0273 21 H5 0.3972 -0.2641 2.2846 H 1 noname 0.0273 22 H6 0.6424 -1.0905 0.4193 H 1 noname 0.0293 23 H7 -0.0596 -2.4694 -0.4378 H 1 noname 0.0293 24 H8 -0.0563 -0.9422 -1.2041 H 1 noname 0.0293 25 H9 -2.8802 -1.0002 -4.5564 H 1 noname 0.0455 26 H10 -1.4109 -1.6818 -3.8766 H 1 noname 0.0455 27 H11 -1.3814 -3.3078 -5.6315 H 1 noname 0.1228 28 H12 -2.5335 -3.8020 -3.4938 H 1 noname 0.0639 29 H13 -4.1513 -2.9046 -1.7300 H 1 noname 0.0622 30 H14 -4.1065 -1.3148 -2.4781 H 1 noname 0.0622 31 H15 -0.1423 -1.4783 -8.4919 H 1 noname 0.0249 32 H16 -1.6798 -2.3709 -8.4048 H 1 noname 0.0249 33 H17 -1.1303 0.4770 -7.4923 H 1 noname 0.0249 34 H18 -2.6794 -0.3993 -7.5175 H 1 noname 0.0249 35 H19 -2.1075 0.3540 -6.0096 H 1 noname 0.0249 36 H20 0.8668 -0.4802 -6.5383 H 1 noname 0.0249 37 H21 0.1818 -0.7489 -4.9176 H 1 noname 0.0249 38 H22 0.8855 -2.1101 -5.8232 H 1 noname 0.0249 39 H23 -0.2017 -3.0740 -7.7055 H 1 noname 0.0249 40 H24 -4.8847 -3.7797 -3.8908 H 1 noname 0.2106 @BOND 1 1 3 1 2 1 13 1 3 12 2 1 4 2 40 1 5 3 8 2 6 4 10 1 7 4 11 1 8 4 27 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 17 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 20 1 17 7 21 1 18 8 9 1 19 9 22 1 20 9 23 1 21 9 24 1 22 10 14 1 23 10 15 1 24 10 16 1 25 11 12 1 26 11 25 1 27 11 26 1 28 12 13 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 39 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 33 1 39 16 34 1 40 16 35 1 @SUBSTRUCTURE 1 noname 1