@MOLECULE 91799746 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2759 -6.4645 2.2495 O.2 1 noname -0.2984 2 N1 1.9082 -3.3538 1.6997 N.3 1 noname -0.3021 3 N2 0.4160 1.6999 -1.2023 N.3 1 noname -0.0889 4 N3 -3.0454 -4.5981 3.4907 N.3 1 noname -0.0909 5 C1 -0.0654 -1.7998 1.7413 C.3 1 noname 0.0280 6 C2 1.0656 -2.4372 0.8313 C.3 1 noname 0.0203 7 C3 -1.0040 -2.9480 2.1037 C.3 1 noname -0.0403 8 C4 -0.3314 -4.2189 2.7220 C.3 1 noname -0.0197 9 C5 1.9235 -1.3307 0.1267 C.3 1 noname 0.0254 10 C6 1.1611 -4.4464 2.3676 C.3 1 noname 0.0016 11 C7 -0.8139 -0.6194 1.1834 C.2 1 noname -0.0326 12 C8 -0.1100 0.1129 0.2111 C.2 1 noname -0.0318 13 C9 1.1281 -0.1893 -0.3027 C.2 1 noname -0.0351 14 C10 -1.1087 -5.4727 2.2368 C.3 1 noname 0.0250 15 C11 3.0157 -4.0893 1.0443 C.3 1 noname -0.0130 16 C12 -0.5450 1.2981 -0.3329 C.2 1 noname -0.0901 17 C13 -2.0618 -0.0796 1.5834 C.2 1 noname -0.0521 18 C14 1.4300 0.8204 -1.2057 C.2 1 noname -0.1297 19 C15 -1.7617 1.8465 0.0787 C.2 1 noname -0.0480 20 C16 -2.5317 1.1460 1.0400 C.2 1 noname -0.0508 21 C17 -2.5355 -5.5428 2.6657 C.2 1 noname 0.0326 22 H1 0.3638 -1.4572 2.6867 H 1 noname 0.0368 23 H2 0.5818 -3.0147 0.0225 H 1 noname 0.0476 24 H3 -1.7209 -2.5286 2.7998 H 1 noname 0.0277 25 H4 -1.4766 -3.2657 1.1742 H 1 noname 0.0277 26 H5 -0.4047 -4.2147 3.8171 H 1 noname 0.0321 27 H6 2.4356 -1.7610 -0.7338 H 1 noname 0.0333 28 H7 2.6981 -0.9429 0.7883 H 1 noname 0.0333 29 H8 1.2609 -5.3630 1.7863 H 1 noname 0.0433 30 H9 1.7067 -4.7230 3.2698 H 1 noname 0.0433 31 H10 -1.0524 -5.5371 1.1501 H 1 noname 0.0364 32 H11 -0.6376 -6.3820 2.6101 H 1 noname 0.0364 33 H12 3.5308 -4.7038 1.7827 H 1 noname 0.0394 34 H13 2.6128 -4.7275 0.2579 H 1 noname 0.0394 35 H14 3.7180 -3.3775 0.6104 H 1 noname 0.0394 36 H15 -2.6520 -0.5355 2.2844 H 1 noname 0.0625 37 H16 2.2898 0.8745 -1.7634 H 1 noname 0.0792 38 H17 0.3818 2.5033 -1.7330 H 1 noname 0.1522 39 H18 -2.0823 2.7322 -0.2970 H 1 noname 0.0642 40 H19 -3.4185 1.5264 1.3565 H 1 noname 0.0623 41 H20 -2.4296 -3.9402 3.8723 H 1 noname 0.1271 42 H21 -4.0032 -4.5387 3.6695 H 1 noname 0.1271 @BOND 1 1 21 2 2 2 6 1 3 2 10 1 4 2 15 1 5 3 16 1 6 3 18 1 7 3 38 1 8 4 21 1 9 4 41 1 10 4 42 1 11 5 6 1 12 5 7 1 13 5 11 1 14 5 22 1 15 6 9 1 16 6 23 1 17 7 8 1 18 7 24 1 19 7 25 1 20 8 10 1 21 8 14 1 22 8 26 1 23 9 13 1 24 9 27 1 25 9 28 1 26 10 29 1 27 10 30 1 28 11 12 2 29 11 17 1 30 12 13 1 31 12 16 1 32 13 18 2 33 14 21 1 34 14 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 15 35 1 39 16 19 2 40 17 20 2 41 17 36 1 42 18 37 1 43 19 20 1 44 19 39 1 45 20 40 1 @SUBSTRUCTURE 1 noname 1