@MOLECULE 71587819 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 4.8328 1.3518 0.3812 O.3 1 noname -0.1264 2 O2 8.1046 0.4805 1.8421 O.3 1 noname -0.2056 3 O3 2.8845 2.1332 -0.3971 O.2 1 noname -0.2482 4 O4 6.7020 1.3653 -1.7293 O.2 1 noname -0.2817 5 C1 4.6994 3.4635 -1.0410 C.3 1 noname 0.0399 6 C2 6.7425 0.5365 1.6850 C.2 1 noname 0.0573 7 C3 6.1888 1.0722 0.4934 C.2 1 noname 0.0941 8 C4 5.9627 0.0221 2.8079 C.3 1 noname -0.0056 9 C5 4.1319 2.2577 -0.3928 C.2 1 noname 0.1635 10 C6 4.6951 3.4270 -2.5786 C.3 1 noname -0.0534 11 C7 3.9458 4.7045 -0.5582 C.3 1 noname -0.0534 12 C8 7.1027 1.2976 -0.5467 C.2 1 noname 0.1182 13 C9 5.6762 1.1576 3.7925 C.3 1 noname -0.0592 14 C10 8.4815 1.4144 -0.3038 C.2 1 noname 0.0721 15 C11 8.9825 0.9077 0.8996 C.2 1 noname 0.0092 16 H1 5.7528 3.5202 -0.7667 H 1 noname 0.0403 17 H2 5.0213 -0.3859 2.4399 H 1 noname 0.0335 18 H3 6.5262 -0.7627 3.3124 H 1 noname 0.0335 19 H4 5.1283 4.3495 -2.9652 H 1 noname 0.0238 20 H5 3.6703 3.3289 -2.9369 H 1 noname 0.0238 21 H6 5.2835 2.5768 -2.9235 H 1 noname 0.0238 22 H7 4.3633 5.5913 -1.0349 H 1 noname 0.0238 23 H8 2.8915 4.6138 -0.8193 H 1 noname 0.0238 24 H9 4.0460 4.7923 0.5237 H 1 noname 0.0238 25 H10 5.0942 0.7738 4.6305 H 1 noname 0.0234 26 H11 5.1126 1.9424 3.2880 H 1 noname 0.0234 27 H12 6.6175 1.5656 4.1606 H 1 noname 0.0234 28 H13 9.0993 1.8474 -0.9753 H 1 noname 0.0685 29 H14 9.9877 0.8496 1.0619 H 1 noname 0.0902 @BOND 1 1 7 1 2 1 9 1 3 2 6 1 4 2 15 1 5 3 9 2 6 4 12 2 7 5 9 1 8 5 10 1 9 5 11 1 10 5 16 1 11 6 7 2 12 6 8 1 13 7 12 1 14 8 13 1 15 8 17 1 16 8 18 1 17 10 19 1 18 10 20 1 19 10 21 1 20 11 22 1 21 11 23 1 22 11 24 1 23 12 14 1 24 13 25 1 25 13 26 1 26 13 27 1 27 14 15 2 28 14 28 1 29 15 29 1 @SUBSTRUCTURE 1 noname 1