@MOLECULE 76957312 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2238 2.1921 -1.1706 O.3 1 noname -0.2039 2 O2 -3.1347 3.0228 -2.0256 O.2 1 noname -0.2532 3 O3 -4.2439 3.8394 1.9636 O.3 1 noname -0.3810 4 C1 0.5518 0.6591 -0.5179 C.3 1 noname -0.0120 5 C2 -0.5105 1.7001 -0.0457 C.3 1 noname 0.0706 6 C3 1.8617 0.5297 0.3233 C.3 1 noname -0.0474 7 C4 1.0500 2.4576 1.9011 C.3 1 noname -0.0417 8 C5 0.0630 2.9040 0.7762 C.3 1 noname -0.0232 9 C6 1.8035 1.0979 1.7860 C.3 1 noname -0.0502 10 C7 -0.0664 -0.7442 -0.5753 C.3 1 noname -0.0418 11 C8 2.0572 3.5776 2.1699 C.3 1 noname -0.0624 12 C9 -1.2384 -0.7454 -1.5589 C.3 1 noname -0.0624 13 C10 0.9902 -1.7485 -1.0398 C.3 1 noname -0.0624 14 C11 -2.5068 2.5897 -1.0353 C.2 1 noname 0.1421 15 C12 -3.1609 2.5139 0.2677 C.3 1 noname 0.0571 16 C13 -3.6077 3.9131 0.6963 C.3 1 noname 0.0560 17 C14 -4.6585 5.1379 2.3614 C.3 1 noname 0.0439 18 C15 -5.3441 5.0585 3.7269 C.3 1 noname -0.0416 19 H1 0.8266 0.9292 -1.5472 H 1 noname 0.0332 20 H2 -1.1708 1.1631 0.6352 H 1 noname 0.0612 21 H3 2.1739 -0.5143 0.3512 H 1 noname 0.0270 22 H4 2.6001 1.1411 -0.1954 H 1 noname 0.0270 23 H5 0.4633 2.3570 2.8142 H 1 noname 0.0301 24 H6 -0.7593 3.4676 1.2170 H 1 noname 0.0296 25 H7 0.6405 3.5101 0.0782 H 1 noname 0.0296 26 H8 1.3332 0.3653 2.4419 H 1 noname 0.0269 27 H9 2.8142 1.2028 2.1804 H 1 noname 0.0269 28 H10 -0.4235 -1.0247 0.4157 H 1 noname 0.0301 29 H11 2.7461 3.2660 2.9550 H 1 noname 0.0233 30 H12 1.5263 4.4751 2.4874 H 1 noname 0.0233 31 H13 2.6166 3.7895 1.2587 H 1 noname 0.0233 32 H14 0.5511 -2.7453 -1.0805 H 1 noname 0.0233 33 H15 1.3473 -1.4680 -2.0307 H 1 noname 0.0233 34 H16 1.8252 -1.7477 -0.3391 H 1 noname 0.0233 35 H17 -1.6775 -1.7421 -1.5996 H 1 noname 0.0233 36 H18 -1.9912 -0.0299 -1.2279 H 1 noname 0.0233 37 H19 -0.8813 -0.4648 -2.5498 H 1 noname 0.0233 38 H20 -4.0302 1.8597 0.2004 H 1 noname 0.0396 39 H21 -2.4618 2.1148 1.0026 H 1 noname 0.0396 40 H22 -4.3068 4.3123 -0.0386 H 1 noname 0.0571 41 H23 -2.7384 4.5673 0.7636 H 1 noname 0.0571 42 H24 -5.3576 5.5371 1.6265 H 1 noname 0.0563 43 H25 -3.7893 5.7922 2.4287 H 1 noname 0.0563 44 H26 -5.6623 6.0553 4.0322 H 1 noname 0.0254 45 H27 -6.2133 4.4043 3.6595 H 1 noname 0.0254 46 H28 -4.6450 4.6593 4.4617 H 1 noname 0.0254 @BOND 1 5 1 1 2 1 14 1 3 2 14 2 4 3 16 1 5 3 17 1 6 4 5 1 7 4 6 1 8 4 10 1 9 4 19 1 10 5 8 1 11 5 20 1 12 6 9 1 13 6 21 1 14 6 22 1 15 7 8 1 16 7 9 1 17 7 11 1 18 7 23 1 19 8 24 1 20 8 25 1 21 9 26 1 22 9 27 1 23 10 12 1 24 10 13 1 25 10 28 1 26 11 29 1 27 11 30 1 28 11 31 1 29 12 35 1 30 12 36 1 31 12 37 1 32 13 32 1 33 13 33 1 34 13 34 1 35 14 15 1 36 15 16 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 18 46 1 @SUBSTRUCTURE 1 noname 1