@MOLECULE 102060393 79 84 1 SMALL USER_CHARGES @ATOM 1 O1 1.0619 -1.4667 -0.4590 O.3 1 noname -0.3141 2 O2 -0.3377 -0.8613 -2.1404 O.3 1 noname -0.3180 3 O3 3.1796 0.3142 3.2769 O.3 1 noname -0.2659 4 O4 -1.1419 -0.4336 2.2627 O.3 1 noname -0.2033 5 O5 0.5730 2.0383 -2.2644 O.3 1 noname -0.2049 6 O6 1.4590 -2.4385 -2.5792 O.3 1 noname -0.3306 7 O7 2.3599 5.1288 3.0321 O.3 1 noname -0.2671 8 O8 -3.2707 -0.0829 2.9306 O.2 1 noname -0.2549 9 O9 -0.2547 3.7727 -3.4079 O.2 1 noname -0.2551 10 O10 5.7479 5.1050 5.6402 O.3 1 noname -0.2020 11 O11 4.4582 6.5582 4.3951 O.2 1 noname -0.2549 12 C1 0.7812 1.0083 0.0761 C.3 1 noname 0.0353 13 C2 0.1549 -0.5330 0.1525 C.3 1 noname 0.1375 14 C3 1.9041 1.2655 1.2322 C.3 1 noname 0.0033 15 C4 -1.0053 -0.9514 -0.8622 C.3 1 noname 0.1009 16 C5 2.4363 0.0198 2.0482 C.3 1 noname 0.0787 17 C6 0.0054 -1.0506 1.6319 C.3 1 noname 0.1027 18 C7 1.4690 1.3476 -1.3656 C.3 1 noname 0.0837 19 C8 1.2716 -0.8998 2.5454 C.3 1 noname 0.0068 20 C9 1.0196 -1.2480 -1.8769 C.3 1 noname 0.2864 21 C10 1.8959 0.0319 -2.1320 C.3 1 noname 0.0571 22 C11 -0.3789 2.0862 0.3206 C.3 1 noname -0.0538 23 C12 1.6037 2.3890 2.2800 C.3 1 noname 0.0339 24 C13 -2.2344 0.0025 -0.8989 C.3 1 noname -0.0329 25 C14 -1.5116 -2.4518 -0.9457 C.3 1 noname -0.0329 26 C15 3.5376 -0.7628 1.2487 C.3 1 noname -0.0349 27 C16 2.7143 2.6947 3.1805 C.2 1 noname 0.0163 28 C17 3.4513 1.6043 3.6782 C.2 1 noname 0.0201 29 C18 3.0351 4.0414 3.5263 C.2 1 noname 0.0439 30 C19 4.4873 1.8218 4.6238 C.2 1 noname -0.0129 31 C20 -2.4306 -0.8805 2.4619 C.2 1 noname 0.1401 32 C21 0.5376 3.3781 -2.5275 C.2 1 noname 0.1395 33 C22 1.2840 -2.3644 -4.0058 C.3 1 noname 0.0414 34 C23 4.1454 4.2309 4.3662 C.2 1 noname 0.0172 35 C24 4.8228 3.1654 4.9336 C.2 1 noname 0.0118 36 C25 5.1768 0.6640 5.2416 C.3 1 noname 0.0120 37 C26 -2.9514 -2.2259 2.2218 C.3 1 noname 0.0220 38 C27 1.3370 4.3873 -1.8104 C.3 1 noname 0.0220 39 C28 5.8723 3.6907 5.8174 C.3 1 noname 0.0831 40 C29 4.7522 5.4072 4.7756 C.2 1 noname 0.0991 41 C30 1.2428 5.4789 3.8638 C.3 1 noname 0.0423 42 H1 2.7969 1.6776 0.7568 H 1 noname 0.0343 43 H2 -0.1505 -2.1293 1.5780 H 1 noname 0.0642 44 H3 2.3944 1.9344 -1.2993 H 1 noname 0.0619 45 H4 0.9489 -0.5401 3.5290 H 1 noname 0.0324 46 H5 1.6945 -1.8931 2.7445 H 1 noname 0.0324 47 H6 1.9232 0.2583 -3.1969 H 1 noname 0.0376 48 H7 2.9203 -0.2208 -1.8755 H 1 noname 0.0376 49 H8 -0.0164 3.0953 0.3820 H 1 noname 0.0238 50 H9 -1.0609 2.2748 -0.4765 H 1 noname 0.0238 51 H10 -0.9609 1.8807 1.2147 H 1 noname 0.0238 52 H11 0.7257 2.1329 2.8759 H 1 noname 0.0322 53 H12 1.4264 3.3243 1.7711 H 1 noname 0.0322 54 H13 -2.5440 0.3228 0.0994 H 1 noname 0.0261 55 H14 -3.0926 -0.4240 -1.3984 H 1 noname 0.0261 56 H15 -1.9749 0.8480 -1.5153 H 1 noname 0.0261 57 H16 -2.1222 -2.7335 -0.1137 H 1 noname 0.0261 58 H17 -2.1481 -2.5677 -1.8431 H 1 noname 0.0261 59 H18 -0.6866 -3.1750 -0.9998 H 1 noname 0.0261 60 H19 3.2437 -1.0808 0.2701 H 1 noname 0.0260 61 H20 3.8463 -1.6674 1.7749 H 1 noname 0.0260 62 H21 4.4140 -0.1398 1.0698 H 1 noname 0.0260 63 H22 1.6169 -3.3059 -4.4246 H 1 noname 0.0531 64 H23 0.2363 -2.2115 -4.2797 H 1 noname 0.0531 65 H24 1.8937 -1.5854 -4.4645 H 1 noname 0.0531 66 H25 4.4583 0.0376 5.7726 H 1 noname 0.0280 67 H26 5.6669 0.0722 4.4698 H 1 noname 0.0280 68 H27 5.9357 0.9620 5.9600 H 1 noname 0.0280 69 H28 -2.1743 -2.9327 1.9623 H 1 noname 0.0336 70 H29 -3.6926 -2.1915 1.4234 H 1 noname 0.0336 71 H30 -3.5079 -2.5452 3.1029 H 1 noname 0.0336 72 H31 0.6710 5.1052 -1.3316 H 1 noname 0.0336 73 H32 1.9470 3.8960 -1.0524 H 1 noname 0.0336 74 H33 1.9842 4.9071 -2.5168 H 1 noname 0.0336 75 H34 5.6403 3.4322 6.8505 H 1 noname 0.0625 76 H35 6.8606 3.2802 5.6100 H 1 noname 0.0625 77 H36 0.7322 6.3442 3.4412 H 1 noname 0.0535 78 H37 0.5509 4.6382 3.9156 H 1 noname 0.0535 79 H38 1.5973 5.7199 4.8660 H 1 noname 0.0535 @BOND 1 13 1 1 2 1 20 1 3 2 15 1 4 2 20 1 5 3 16 1 6 3 28 1 7 17 4 1 8 4 31 1 9 18 5 1 10 5 32 1 11 20 6 1 12 6 33 1 13 7 29 1 14 7 41 1 15 8 31 2 16 9 32 2 17 10 39 1 18 10 40 1 19 11 40 2 20 12 13 1 21 12 14 1 22 12 18 1 23 12 22 1 24 13 15 1 25 13 17 1 26 14 16 1 27 14 23 1 28 14 42 1 29 15 24 1 30 15 25 1 31 16 19 1 32 16 26 1 33 17 19 1 34 17 43 1 35 18 21 1 36 18 44 1 37 19 45 1 38 19 46 1 39 20 21 1 40 21 47 1 41 21 48 1 42 22 49 1 43 22 50 1 44 22 51 1 45 23 27 1 46 23 52 1 47 23 53 1 48 24 54 1 49 24 55 1 50 24 56 1 51 25 57 1 52 25 58 1 53 25 59 1 54 26 60 1 55 26 61 1 56 26 62 1 57 27 28 2 58 27 29 1 59 28 30 1 60 29 34 2 61 30 35 2 62 30 36 1 63 31 37 1 64 32 38 1 65 33 63 1 66 33 64 1 67 33 65 1 68 34 35 1 69 34 40 1 70 35 39 1 71 36 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 37 70 1 76 37 71 1 77 38 72 1 78 38 73 1 79 38 74 1 80 39 75 1 81 39 76 1 82 41 77 1 83 41 78 1 84 41 79 1 @SUBSTRUCTURE 1 noname 1