@MOLECULE 73425413 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 9.3317 5.9745 7.4650 O.3 1 noname -0.2054 2 O2 6.8778 5.4874 2.1414 O.3 1 noname -0.2056 3 O3 14.3319 4.6696 8.9114 O.2 1 noname -0.2971 4 O4 7.7847 5.7235 9.0825 O.2 1 noname -0.2551 5 O5 5.0759 4.2099 1.7016 O.2 1 noname -0.2551 6 C1 10.6921 6.8815 5.5320 C.3 1 noname -0.0055 7 C2 9.5877 6.4453 4.4688 C.3 1 noname -0.0239 8 C3 12.1596 6.6924 4.9209 C.3 1 noname -0.0317 9 C4 13.2701 6.5534 6.0308 C.3 1 noname -0.0253 10 C5 12.9673 5.2837 6.9080 C.3 1 noname 0.0317 11 C6 9.9030 7.1723 3.0537 C.3 1 noname -0.0331 12 C7 10.6079 6.4537 7.0712 C.3 1 noname 0.0718 13 C8 12.3550 7.6054 3.6619 C.3 1 noname -0.0495 14 C9 11.6541 5.4807 7.6965 C.3 1 noname -0.0132 15 C10 11.3682 7.1476 2.5395 C.3 1 noname -0.0495 16 C11 8.0957 6.7894 4.8681 C.3 1 noname -0.0447 17 C12 14.7592 6.3623 5.6566 C.3 1 noname -0.0423 18 C13 8.9476 6.7431 1.8890 C.3 1 noname -0.0227 19 C14 9.5808 4.8902 4.3771 C.3 1 noname -0.0590 20 C15 14.2478 5.1282 7.7517 C.2 1 noname 0.1371 21 C16 15.4093 5.6548 6.8727 C.3 1 noname 0.0069 22 C17 7.1417 7.3224 3.7273 C.3 1 noname -0.0255 23 C18 7.4406 6.7829 2.2878 C.3 1 noname 0.0676 24 C19 12.7477 3.8753 6.2704 C.3 1 noname -0.0523 25 C20 8.9090 6.1456 8.7356 C.2 1 noname 0.1393 26 C21 5.5713 5.3503 1.8304 C.2 1 noname 0.1392 27 C22 9.7650 6.8238 9.7047 C.3 1 noname 0.0220 28 C23 4.7369 6.5339 1.6446 C.3 1 noname 0.0220 29 H1 10.5344 7.9645 5.6183 H 1 noname 0.0338 30 H2 12.2440 5.7177 4.4551 H 1 noname 0.0310 31 H3 13.2552 7.4570 6.6616 H 1 noname 0.0316 32 H4 9.7344 8.2480 3.1534 H 1 noname 0.0309 33 H5 10.7589 7.3557 7.6713 H 1 noname 0.0613 34 H6 12.1466 8.6415 3.9285 H 1 noname 0.0270 35 H7 13.3682 7.5239 3.2682 H 1 noname 0.0270 36 H8 11.8849 5.7997 8.7129 H 1 noname 0.0303 37 H9 11.2059 4.4895 7.7649 H 1 noname 0.0303 38 H10 11.4628 7.8110 1.6798 H 1 noname 0.0270 39 H11 11.6228 6.1192 2.2832 H 1 noname 0.0270 40 H12 8.0955 7.4933 5.7003 H 1 noname 0.0273 41 H13 7.6813 5.8545 5.2452 H 1 noname 0.0273 42 H14 15.2253 7.3368 5.5113 H 1 noname 0.0274 43 H15 14.8245 5.7058 4.7889 H 1 noname 0.0274 44 H16 9.1125 7.3893 1.0269 H 1 noname 0.0296 45 H17 9.1636 5.7165 1.5929 H 1 noname 0.0296 46 H18 8.8303 4.5722 3.6534 H 1 noname 0.0236 47 H19 9.3442 4.4696 5.3544 H 1 noname 0.0236 48 H20 10.5630 4.5405 4.0592 H 1 noname 0.0236 49 H21 15.9970 6.3758 7.4410 H 1 noname 0.0346 50 H22 16.1135 4.8678 6.6030 H 1 noname 0.0346 51 H23 7.1599 8.4122 3.7180 H 1 noname 0.0293 52 H24 6.1102 7.0853 3.9879 H 1 noname 0.0293 53 H25 6.8952 7.3851 1.5610 H 1 noname 0.0609 54 H26 12.5534 3.1465 7.0573 H 1 noname 0.0240 55 H27 13.6405 3.5835 5.7174 H 1 noname 0.0240 56 H28 11.8958 3.9126 5.5914 H 1 noname 0.0240 57 H29 9.2586 6.8674 10.6689 H 1 noname 0.0336 58 H30 9.9749 7.8358 9.3584 H 1 noname 0.0336 59 H31 10.7005 6.2744 9.8101 H 1 noname 0.0336 60 H32 3.7199 6.2268 1.4005 H 1 noname 0.0336 61 H33 4.7288 7.1205 2.5632 H 1 noname 0.0336 62 H34 5.1392 7.1379 0.8313 H 1 noname 0.0336 @BOND 1 12 1 1 2 1 25 1 3 23 2 1 4 2 26 1 5 3 20 2 6 4 25 2 7 5 26 2 8 6 7 1 9 6 8 1 10 6 12 1 11 6 29 1 12 7 11 1 13 7 16 1 14 7 19 1 15 8 9 1 16 8 13 1 17 8 30 1 18 9 10 1 19 9 17 1 20 9 31 1 21 10 14 1 22 10 20 1 23 10 24 1 24 11 15 1 25 11 18 1 26 11 32 1 27 12 14 1 28 12 33 1 29 13 15 1 30 13 34 1 31 13 35 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 22 1 37 16 40 1 38 16 41 1 39 17 21 1 40 17 42 1 41 17 43 1 42 18 23 1 43 18 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 19 48 1 48 20 21 1 49 21 49 1 50 21 50 1 51 22 23 1 52 22 51 1 53 22 52 1 54 23 53 1 55 24 54 1 56 24 55 1 57 24 56 1 58 25 27 1 59 26 28 1 60 27 57 1 61 27 58 1 62 27 59 1 63 28 60 1 64 28 61 1 65 28 62 1 @SUBSTRUCTURE 1 noname 1