@MOLECULE 102144588 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5558 -1.6501 0.4802 O.2 1 noname -0.2920 2 O2 0.7386 -0.3155 5.3212 O.3 1 noname -0.2662 3 O3 -1.6026 0.8286 6.2874 O.3 1 noname -0.2651 4 N1 0.9465 -2.4145 1.0291 N.3 1 noname -0.3074 5 C1 -0.3960 -2.2983 0.4464 C.3 1 noname 0.0709 6 C2 -0.8578 -3.6704 -0.0483 C.3 1 noname -0.0305 7 C3 -0.8948 -4.6501 1.1263 C.3 1 noname -0.0542 8 C4 -1.5104 -1.6306 1.1656 C.2 1 noname 0.0995 9 C5 1.8774 -2.9053 0.0142 C.3 1 noname -0.0070 10 C6 -1.5249 -1.0068 2.4702 C.2 1 noname -0.0212 11 C7 -1.3566 -6.0223 0.6316 C.3 1 noname -0.0653 12 C8 -0.3848 -0.9364 3.3213 C.2 1 noname 0.0209 13 C9 -2.7298 -0.4149 2.9741 C.2 1 noname -0.0185 14 C10 3.2765 -3.0265 0.6214 C.3 1 noname -0.0527 15 C11 -0.3995 -0.3314 4.5861 C.2 1 noname 0.0385 16 C12 -2.7656 0.2011 4.2491 C.2 1 noname -0.0088 17 C13 -1.6039 0.2413 5.0499 C.2 1 noname 0.0445 18 C14 1.4784 0.8593 5.0228 C.3 1 noname 0.0424 19 C15 -1.9444 -0.1377 7.2703 C.3 1 noname 0.0424 20 H1 -0.3005 -1.7521 -0.4920 H 1 noname 0.0550 21 H2 -1.8546 -3.5841 -0.4809 H 1 noname 0.0287 22 H3 -0.1638 -4.0364 -0.8050 H 1 noname 0.0287 23 H4 -1.5888 -4.2842 1.8830 H 1 noname 0.0264 24 H5 0.1020 -4.7365 1.5589 H 1 noname 0.0264 25 H6 1.2550 -1.4980 1.3595 H 1 noname 0.1229 26 H7 1.5484 -3.8829 -0.3383 H 1 noname 0.0425 27 H8 1.9037 -2.2074 -0.8226 H 1 noname 0.0425 28 H9 -1.3829 -6.7203 1.4684 H 1 noname 0.0230 29 H10 -2.3534 -5.9360 0.1990 H 1 noname 0.0230 30 H11 -0.6626 -6.3882 -0.1250 H 1 noname 0.0230 31 H12 0.5143 -1.3234 3.0604 H 1 noname 0.0658 32 H13 -3.6143 -0.4202 2.4177 H 1 noname 0.0631 33 H14 3.9705 -3.3924 -0.1353 H 1 noname 0.0243 34 H15 3.2502 -3.7245 1.4582 H 1 noname 0.0243 35 H16 3.6055 -2.0489 0.9738 H 1 noname 0.0243 36 H17 -3.6478 0.6213 4.5903 H 1 noname 0.0651 37 H18 2.3939 0.8721 5.6141 H 1 noname 0.0535 38 H19 0.8785 1.7371 5.2628 H 1 noname 0.0535 39 H20 1.7306 0.8703 3.9624 H 1 noname 0.0535 40 H21 -1.9434 0.3296 8.2550 H 1 noname 0.0535 41 H22 -2.9365 -0.5363 7.0583 H 1 noname 0.0535 42 H23 -1.2157 -0.9480 7.2519 H 1 noname 0.0535 @BOND 1 1 8 2 2 2 15 1 3 2 18 1 4 3 17 1 5 3 19 1 6 4 5 1 7 4 9 1 8 4 25 1 9 5 6 1 10 5 8 1 11 5 20 1 12 6 7 1 13 6 21 1 14 6 22 1 15 7 11 1 16 7 23 1 17 7 24 1 18 8 10 1 19 9 14 1 20 9 26 1 21 9 27 1 22 10 12 2 23 10 13 1 24 11 28 1 25 11 29 1 26 11 30 1 27 12 15 1 28 12 31 1 29 13 16 2 30 13 32 1 31 14 33 1 32 14 34 1 33 14 35 1 34 15 17 2 35 16 17 1 36 16 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 @SUBSTRUCTURE 1 noname 1