@MOLECULE 101588034 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9231 -0.8824 -2.9265 O.3 1 noname -0.1992 2 O2 -4.8623 -3.0436 -3.1652 O.3 1 noname -0.3892 3 N1 -4.0857 -3.3840 -0.3093 N.3 1 noname -0.3093 4 N2 -1.0201 -0.5632 -3.7246 N.2 1 noname -0.2094 5 C1 0.1186 0.7785 -2.0670 C.3 1 noname -0.0007 6 C2 -0.0476 2.3004 -1.9131 C.3 1 noname -0.0445 7 C3 1.3123 1.6355 -1.6173 C.3 1 noname -0.0445 8 C4 -0.0435 0.2136 -3.4310 C.2 1 noname 0.0612 9 C5 -3.4289 -4.1089 0.8034 C.3 1 noname 0.0099 10 C6 0.8200 0.4243 -4.5757 C.3 1 noname -0.0236 11 C7 -3.2113 -2.9541 -1.4262 C.3 1 noname 0.0242 12 C8 -3.9248 -2.1770 -2.5343 C.3 1 noname 0.0925 13 C9 -4.5496 -4.4940 1.7610 C.3 1 noname -0.0474 14 C10 -2.4726 -3.2625 1.6650 C.3 1 noname -0.0474 15 C11 -2.7708 -5.4564 0.4430 C.3 1 noname -0.0474 16 C12 -2.8539 -1.7540 -3.5592 C.3 1 noname 0.1043 17 H1 -0.4458 0.2985 -1.2911 H 1 noname 0.0365 18 H2 -0.5529 2.6943 -1.0165 H 1 noname 0.0273 19 H3 -0.1755 2.8114 -2.8488 H 1 noname 0.0273 20 H4 1.6023 1.5608 -0.5806 H 1 noname 0.0273 21 H5 2.0557 1.9729 -2.3247 H 1 noname 0.0273 22 H6 1.6226 1.1383 -4.3846 H 1 noname 0.0293 23 H7 0.2242 0.7654 -5.4223 H 1 noname 0.0293 24 H8 1.2138 -0.5420 -4.8911 H 1 noname 0.0293 25 H9 -2.7148 -3.8246 -1.8547 H 1 noname 0.0455 26 H10 -2.4447 -2.3200 -0.9809 H 1 noname 0.0455 27 H11 -4.5881 -2.5746 0.0609 H 1 noname 0.1228 28 H12 -4.4242 -1.2824 -2.1428 H 1 noname 0.0639 29 H13 -2.3237 -5.8928 1.3361 H 1 noname 0.0249 30 H14 -3.5260 -6.1349 0.0462 H 1 noname 0.0249 31 H15 -1.9978 -5.2940 -0.3081 H 1 noname 0.0249 32 H16 -2.0441 -3.8850 2.4505 H 1 noname 0.0249 33 H17 -3.0237 -2.4371 2.1155 H 1 noname 0.0249 34 H18 -1.6732 -2.8666 1.0385 H 1 noname 0.0249 35 H19 -4.1322 -5.0353 2.6101 H 1 noname 0.0249 36 H20 -5.2681 -5.1292 1.2429 H 1 noname 0.0249 37 H21 -5.0505 -3.5930 2.1153 H 1 noname 0.0249 38 H22 -3.3312 -1.2346 -4.3901 H 1 noname 0.0622 39 H23 -2.3314 -2.6194 -3.9671 H 1 noname 0.0622 40 H24 -5.3273 -2.5582 -3.8783 H 1 noname 0.2106 @BOND 1 1 4 1 2 1 16 1 3 12 2 1 4 2 40 1 5 3 9 1 6 3 11 1 7 3 27 1 8 4 8 2 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 10 1 19 9 13 1 20 9 14 1 21 9 15 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 12 1 26 11 25 1 27 11 26 1 28 12 16 1 29 12 28 1 30 13 35 1 31 13 36 1 32 13 37 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 29 1 37 15 30 1 38 15 31 1 39 16 38 1 40 16 39 1 @SUBSTRUCTURE 1 noname 1