@MOLECULE 121225700 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6354 0.6561 -0.5408 O.3 1 noname -0.3750 2 O2 0.1415 3.0326 -0.8116 O.3 1 noname -0.3904 3 O3 -0.7194 -1.9725 -2.3162 O.3 1 noname -0.2389 4 O4 -0.5791 -3.0475 -0.7366 O.2 1 noname -0.2731 5 O5 3.4655 -2.9474 -0.8486 O.2 1 noname -0.3052 6 N1 -0.7173 -1.9263 -1.0449 N.2 1 noname -0.2547 7 C1 0.2060 -0.9706 -0.4615 C.3 1 noname 0.1328 8 C2 -0.2271 0.5191 -0.9268 C.3 1 noname 0.1180 9 C3 0.6366 1.7607 -0.4048 C.3 1 noname 0.0809 10 C4 1.7169 -1.3292 -0.8538 C.3 1 noname 0.0408 11 C5 0.1090 -1.0273 1.1198 C.3 1 noname -0.0264 12 C6 2.0972 1.9042 -0.8929 C.3 1 noname -0.0363 13 C7 2.3092 -2.6379 -0.4724 C.2 1 noname 0.1253 14 C8 -2.4744 1.7025 -1.0592 C.3 1 noname 0.0363 15 H1 -0.1935 0.5591 -2.0209 H 1 noname 0.0667 16 H2 0.6249 1.7857 0.6846 H 1 noname 0.0625 17 H3 1.8982 -1.1517 -1.9162 H 1 noname 0.0380 18 H4 2.3960 -0.6761 -0.3309 H 1 noname 0.0380 19 H5 0.7619 -0.2935 1.5823 H 1 noname 0.0267 20 H6 -0.8964 -0.8095 1.4494 H 1 noname 0.0267 21 H7 0.3793 -1.9955 1.5289 H 1 noname 0.0267 22 H8 2.8353 1.4643 -0.2129 H 1 noname 0.0257 23 H9 2.1967 1.4513 -1.8794 H 1 noname 0.0257 24 H10 2.3293 2.9677 -0.9492 H 1 noname 0.0257 25 H11 1.8306 -3.2763 0.1449 H 1 noname 0.1042 26 H12 0.1322 3.0817 -1.7903 H 1 noname 0.2105 27 H13 -3.4749 1.6088 -0.6368 H 1 noname 0.0529 28 H14 -2.5290 1.6202 -2.1447 H 1 noname 0.0529 29 H15 -2.0552 2.6717 -0.7889 H 1 noname 0.0529 30 H16 -1.2752 -1.2464 -2.6685 H 1 noname 0.2592 31 H17 -1.5754 -1.6739 -0.7852 H 1 noname 0.2709 @BOND 1 8 1 1 2 1 14 1 3 9 2 1 4 2 26 1 5 3 6 1 6 3 30 1 7 4 6 2 8 5 13 2 9 7 6 1 10 6 31 1 11 7 8 1 12 7 10 1 13 7 11 1 14 8 9 1 15 8 15 1 16 9 12 1 17 9 16 1 18 10 13 1 19 10 17 1 20 10 18 1 21 11 19 1 22 11 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 14 27 1 29 14 28 1 30 14 29 1 @SUBSTRUCTURE 1 noname 1