@MOLECULE 117587643 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.8008 5.2739 -1.0774 O.3 1 noname -0.3518 2 O2 5.5407 3.8005 -0.6693 O.3 1 noname -0.3674 3 O3 -1.6211 -2.9497 1.6597 O.3 1 noname -0.2783 4 C1 3.4757 3.0126 -1.8634 C.3 1 noname 0.0237 5 C2 2.5175 3.3730 -0.6836 C.3 1 noname -0.0041 6 C3 1.2980 2.3828 -0.6515 C.3 1 noname -0.0284 7 C4 1.9414 0.9562 -0.3885 C.3 1 noname 0.0129 8 C5 4.0783 1.6010 -1.7010 C.3 1 noname -0.0421 9 C6 2.9799 0.5299 -1.4960 C.3 1 noname -0.0454 10 C7 4.5132 4.1384 -1.6100 C.3 1 noname 0.1600 11 C8 2.4391 4.9076 -0.7801 C.3 1 noname 0.0537 12 C9 0.2133 2.8383 0.3730 C.3 1 noname -0.0454 13 C10 2.9074 3.0930 -3.3438 C.3 1 noname -0.0544 14 C11 0.9455 -0.0910 0.0160 C.2 1 noname -0.0701 15 C12 -0.4780 1.7224 1.1913 C.3 1 noname 0.0082 16 C13 -0.1620 0.3194 0.8306 C.2 1 noname -0.0483 17 C14 1.1534 -1.4865 -0.2682 C.2 1 noname -0.0537 18 C15 -1.0417 -0.6473 1.3978 C.2 1 noname -0.0355 19 C16 0.2740 -2.4457 0.2889 C.2 1 noname -0.0397 20 C17 -0.8035 -2.0206 1.1204 C.2 1 noname -0.0083 21 C18 -1.1108 -3.3539 2.9217 C.3 1 noname 0.0423 22 H1 2.9935 3.2707 0.3017 H 1 noname 0.0337 23 H2 0.7688 2.3597 -1.6097 H 1 noname 0.0313 24 H3 2.5373 1.0424 0.5333 H 1 noname 0.0355 25 H4 4.6669 1.3534 -2.5844 H 1 noname 0.0274 26 H5 4.6831 1.6150 -0.7943 H 1 noname 0.0274 27 H6 2.4578 0.3601 -2.4376 H 1 noname 0.0273 28 H7 3.4292 -0.4311 -1.2457 H 1 noname 0.0273 29 H8 5.0480 4.4154 -2.5201 H 1 noname 0.0925 30 H9 1.7970 5.1868 -1.6155 H 1 noname 0.0570 31 H10 2.0511 5.3792 0.1228 H 1 noname 0.0570 32 H11 -0.5421 3.4347 -0.1387 H 1 noname 0.0273 33 H12 0.6874 3.4855 1.1109 H 1 noname 0.0273 34 H13 3.6902 2.8143 -4.0492 H 1 noname 0.0238 35 H14 2.0649 2.4091 -3.4472 H 1 noname 0.0238 36 H15 2.5768 4.1107 -3.5513 H 1 noname 0.0238 37 H16 -1.5577 1.8695 1.1666 H 1 noname 0.0316 38 H17 -0.2735 1.8608 2.2530 H 1 noname 0.0316 39 H18 1.9265 -1.7813 -0.8647 H 1 noname 0.0626 40 H19 6.1449 4.5639 -0.5572 H 1 noname 0.2133 41 H20 -1.8228 -0.3609 1.9881 H 1 noname 0.0653 42 H21 0.4106 -3.4379 0.0960 H 1 noname 0.0650 43 H22 -1.7710 -4.1040 3.3572 H 1 noname 0.0535 44 H23 -1.0549 -2.4904 3.5845 H 1 noname 0.0535 45 H24 -0.1149 -3.7776 2.7921 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 11 1 3 10 2 1 4 2 40 1 5 3 20 1 6 3 21 1 7 4 5 1 8 4 8 1 9 4 10 1 10 4 13 1 11 5 6 1 12 5 11 1 13 5 22 1 14 6 7 1 15 6 12 1 16 6 23 1 17 7 9 1 18 7 14 1 19 7 24 1 20 8 9 1 21 8 25 1 22 8 26 1 23 9 27 1 24 9 28 1 25 10 29 1 26 11 30 1 27 11 31 1 28 12 15 1 29 12 32 1 30 12 33 1 31 13 34 1 32 13 35 1 33 13 36 1 34 14 16 2 35 14 17 1 36 15 16 1 37 15 37 1 38 15 38 1 39 16 18 1 40 17 19 2 41 17 39 1 42 18 20 2 43 18 41 1 44 19 20 1 45 19 42 1 46 21 43 1 47 21 44 1 48 21 45 1 @SUBSTRUCTURE 1 noname 1