@MOLECULE 101417836 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 0.9484 -0.7802 -1.6774 O.3 1 noname -0.2692 2 O2 -0.4331 -1.9649 1.2425 O.3 1 noname -0.3878 3 O3 0.7722 2.3862 0.9692 O.3 1 noname -0.1513 4 O4 -0.8768 1.4149 2.1651 O.2 1 noname -0.2496 5 C1 -1.4187 -1.3489 -0.9053 C.3 1 noname 0.0043 6 C2 -0.1514 -1.7364 -1.7362 C.3 1 noname 0.0643 7 C3 -0.9796 -0.8897 0.5024 C.3 1 noname 0.0901 8 C4 -0.0228 0.2284 0.3511 C.2 1 noname 0.1174 9 C5 0.9123 0.2311 -0.7335 C.2 1 noname 0.0271 10 C6 0.3385 -3.1668 -1.4017 C.3 1 noname -0.0380 11 C7 -0.0770 1.3447 1.2133 C.2 1 noname 0.1348 12 C8 1.7857 1.3149 -0.9186 C.2 1 noname 0.0316 13 C9 1.6883 2.4190 -0.0454 C.2 1 noname 0.0058 14 C10 2.5003 3.5183 -0.1957 C.2 1 noname -0.0228 15 C11 2.8567 4.2597 0.8632 C.2 1 noname -0.0605 16 C12 3.7084 5.4094 0.7407 C.3 1 noname -0.0466 17 H1 -2.0940 -2.2012 -0.8216 H 1 noname 0.0323 18 H2 -1.9479 -0.5274 -1.3966 H 1 noname 0.0323 19 H3 -0.4691 -1.8084 -2.7855 H 1 noname 0.0606 20 H4 -1.8473 -0.5964 1.0958 H 1 noname 0.0656 21 H5 -0.5208 -3.8529 -1.3951 H 1 noname 0.0257 22 H6 0.8642 -3.2659 -0.4515 H 1 noname 0.0257 23 H7 1.0855 -3.4632 -2.1417 H 1 noname 0.0257 24 H8 2.4811 1.3169 -1.6809 H 1 noname 0.0678 25 H9 0.4781 -2.0433 0.9017 H 1 noname 0.2109 26 H10 2.8309 3.7458 -1.1130 H 1 noname 0.0646 27 H11 2.5391 4.0131 1.7749 H 1 noname 0.0573 28 H12 3.1788 6.2934 1.0957 H 1 noname 0.0273 29 H13 3.9850 5.5469 -0.3047 H 1 noname 0.0273 30 H14 4.6080 5.2605 1.3379 H 1 noname 0.0273 @BOND 1 1 6 1 2 1 9 1 3 7 2 1 4 2 25 1 5 3 11 1 6 3 13 1 7 4 11 2 8 5 6 1 9 5 7 1 10 5 17 1 11 5 18 1 12 6 10 1 13 6 19 1 14 7 8 1 15 7 20 1 16 8 9 2 17 8 11 1 18 9 12 1 19 10 21 1 20 10 22 1 21 10 23 1 22 12 13 2 23 12 24 1 24 13 14 1 25 14 15 2 26 14 26 1 27 15 16 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1