@MOLECULE 56927726 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.7131 -0.8310 -0.9197 O.3 1 noname -0.3894 2 C1 -1.4341 0.0639 -0.0464 C.3 1 noname -0.0085 3 C2 -1.1751 1.5764 0.0318 C.3 1 noname -0.0306 4 C3 -2.1824 1.7259 -1.1273 C.3 1 noname -0.0318 5 C4 -0.1421 -0.8167 0.2115 C.3 1 noname 0.0685 6 C5 -2.0730 0.2089 -1.4307 C.3 1 noname -0.0420 7 C6 0.0009 0.0104 2.6305 C.3 1 noname -0.0298 8 C7 0.7929 -0.2854 1.3329 C.3 1 noname -0.0184 9 C8 -1.4429 2.0771 1.4807 C.3 1 noname -0.0490 10 C9 -0.4637 1.5052 2.5764 C.3 1 noname -0.0474 11 C10 -0.5145 -2.2536 0.6778 C.3 1 noname -0.0238 12 C11 -1.1078 -1.0493 3.0030 C.3 1 noname -0.0476 13 C12 -1.2627 -2.3040 2.0615 C.3 1 noname -0.0500 14 C13 -1.5373 2.5212 -2.2641 C.3 1 noname -0.0596 15 C14 -3.5774 2.1355 -0.6506 C.3 1 noname -0.0596 16 C15 1.0229 -0.0578 3.7670 C.3 1 noname -0.0595 17 H1 -2.2704 -0.2457 0.5971 H 1 noname 0.0335 18 H2 -0.1654 1.8565 -0.3018 H 1 noname 0.0312 19 H3 -3.0679 -0.2363 -1.4202 H 1 noname 0.0276 20 H4 -1.3915 -0.0218 -2.2495 H 1 noname 0.0276 21 H5 1.5674 -1.0237 1.5403 H 1 noname 0.0301 22 H6 1.2668 0.6469 1.0259 H 1 noname 0.0301 23 H7 -2.4720 1.8502 1.7592 H 1 noname 0.0270 24 H8 -1.3240 3.1602 1.5102 H 1 noname 0.0270 25 H9 -0.8025 1.8163 3.5645 H 1 noname 0.0272 26 H10 0.4663 2.0282 2.3536 H 1 noname 0.0272 27 H11 -1.1269 -2.7355 -0.0842 H 1 noname 0.0296 28 H12 0.4283 -2.7857 0.8046 H 1 noname 0.0296 29 H13 -2.0707 -0.5483 3.1021 H 1 noname 0.0272 30 H14 -0.9126 -1.4049 4.0148 H 1 noname 0.0272 31 H15 -2.3211 -2.5049 1.8951 H 1 noname 0.0268 32 H16 -0.8516 -3.1713 2.5779 H 1 noname 0.0268 33 H17 -2.2489 2.6269 -3.0830 H 1 noname 0.0236 34 H18 -1.2523 3.5086 -1.9007 H 1 noname 0.0236 35 H19 -0.6511 1.9948 -2.6185 H 1 noname 0.0236 36 H20 -4.2429 2.2253 -1.5092 H 1 noname 0.0236 37 H21 -3.9648 1.3789 0.0318 H 1 noname 0.0236 38 H22 -3.5183 3.0939 -0.1349 H 1 noname 0.0236 39 H23 0.5252 0.1429 4.7157 H 1 noname 0.0236 40 H24 1.4700 -1.0515 3.7944 H 1 noname 0.0236 41 H25 1.8016 0.6865 3.6006 H 1 noname 0.0236 42 H26 0.2325 -1.2040 -1.6879 H 1 noname 0.2108 @BOND 1 5 1 1 2 1 42 1 3 2 3 1 4 2 5 1 5 2 6 1 6 2 17 1 7 3 4 1 8 3 9 1 9 3 18 1 10 4 6 1 11 4 14 1 12 4 15 1 13 5 8 1 14 5 11 1 15 6 19 1 16 6 20 1 17 7 8 1 18 7 10 1 19 7 12 1 20 7 16 1 21 8 21 1 22 8 22 1 23 9 10 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 13 1 29 11 27 1 30 11 28 1 31 12 13 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 16 41 1 @SUBSTRUCTURE 1 noname 1