@MOLECULE 91827015 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 2.4628 -2.8554 4.9860 S.3 1 noname -0.0906 2 O1 -1.6145 -2.0708 -0.2394 O.3 1 noname -0.3389 3 O2 1.2853 -4.1676 -0.8771 O.3 1 noname -0.3856 4 O3 -0.5305 -5.9875 0.5432 O.3 1 noname -0.3873 5 O4 -3.3308 -4.8487 0.3385 O.3 1 noname -0.3869 6 O5 -2.3307 -0.6060 2.2145 O.3 1 noname -0.2098 7 O6 -1.6829 -2.5170 3.1575 O.2 1 noname -0.2442 8 O7 2.9711 -5.9388 7.9602 O.2 1 noname -0.2952 9 N1 0.3650 -1.1539 0.5510 N.3 1 noname -0.0026 10 N2 0.0944 0.0603 0.1602 N.2 1 noname -0.2927 11 N3 -1.5040 4.9252 -0.3369 N.2 1 noname -0.2498 12 N4 4.1257 -5.0860 6.4192 N.3 1 noname -0.0791 13 C1 0.2433 -3.7542 0.0109 C.3 1 noname 0.1271 14 C2 -0.1705 -2.2559 -0.2297 C.3 1 noname 0.1730 15 C3 -0.9547 -4.7265 0.0171 C.3 1 noname 0.1132 16 C4 -2.1671 -4.2133 0.8600 C.3 1 noname 0.1185 17 C5 -2.3642 -2.6557 0.8497 C.3 1 noname 0.1737 18 C6 1.0209 -1.0881 1.7466 C.2 1 noname -0.0384 19 C7 -2.1169 -1.9416 2.1338 C.2 1 noname 0.1515 20 C8 1.1783 0.2516 2.0932 C.2 1 noname 0.0136 21 C9 0.5667 0.9386 1.0646 C.2 1 noname 0.0427 22 C10 1.4524 -2.0296 2.6898 C.2 1 noname -0.0055 23 C11 1.7681 0.6935 3.3095 C.2 1 noname -0.0181 24 C12 1.9700 -1.6347 3.9120 C.2 1 noname -0.0121 25 C13 2.1822 -0.2935 4.2211 C.2 1 noname -0.0251 26 C14 0.4867 2.2852 1.0526 C.2 1 noname 0.0117 27 C15 -0.4326 2.9669 0.3502 C.2 1 noname 0.0002 28 C16 1.2097 -3.3794 6.0500 C.2 1 noname 0.0139 29 C17 -0.4711 4.3426 0.3315 C.2 1 noname 0.0114 30 C18 1.5672 -4.4040 6.9771 C.2 1 noname 0.0110 31 C19 -0.0739 -2.7651 6.0013 C.2 1 noname -0.0233 32 C20 0.4944 5.1884 0.9394 C.2 1 noname -0.0214 33 C21 0.5175 -4.7573 7.8960 C.2 1 noname -0.0125 34 C22 -1.0529 -3.1599 6.9253 C.2 1 noname -0.0391 35 C23 2.8830 -5.0813 7.0559 C.2 1 noname 0.0170 36 C24 -0.7617 -4.1518 7.8755 C.2 1 noname -0.0453 37 C25 0.3831 6.5726 0.8410 C.2 1 noname -0.0410 38 C26 -1.6389 6.2691 -0.4471 C.2 1 noname -0.0028 39 C27 -0.6920 7.1284 0.1381 C.2 1 noname -0.0327 40 C28 4.9570 -4.5628 5.4003 C.3 1 noname -0.0085 41 H1 0.6453 -3.9129 0.9744 H 1 noname 0.0675 42 H2 0.1558 -2.0302 -1.2514 H 1 noname 0.0867 43 H3 -1.2502 -4.8723 -1.0228 H 1 noname 0.0658 44 H4 -2.0763 -4.5689 1.8893 H 1 noname 0.0662 45 H5 -3.4070 -2.4411 0.6089 H 1 noname 0.0743 46 H6 2.0753 -3.6045 -0.7383 H 1 noname 0.2107 47 H7 -1.2874 -6.6099 0.5498 H 1 noname 0.2106 48 H8 -3.2369 -5.8207 0.4209 H 1 noname 0.2107 49 H9 1.4327 -3.0000 2.5117 H 1 noname 0.0655 50 H10 1.8596 1.6857 3.5638 H 1 noname 0.0630 51 H11 2.6635 -0.0276 5.0702 H 1 noname 0.0634 52 H12 1.1529 2.7438 1.6190 H 1 noname 0.0646 53 H13 -2.0589 -0.1193 3.0257 H 1 noname 0.2214 54 H14 -1.1124 2.4524 -0.1684 H 1 noname 0.0646 55 H15 -0.3050 -2.0297 5.3173 H 1 noname 0.0634 56 H16 1.2995 4.8441 1.4558 H 1 noname 0.0645 57 H17 0.6819 -5.4803 8.6109 H 1 noname 0.0631 58 H18 -1.9681 -2.7112 6.8933 H 1 noname 0.0623 59 H19 -1.4766 -4.4395 8.5589 H 1 noname 0.0622 60 H20 1.0937 7.1595 1.2805 H 1 noname 0.0623 61 H21 -2.4269 6.6520 -0.9586 H 1 noname 0.0839 62 H22 -0.7735 8.1398 0.0569 H 1 noname 0.0638 63 H23 4.6612 -5.7462 6.8863 H 1 noname 0.1309 64 H24 5.2626 -5.3676 4.7318 H 1 noname 0.0396 65 H25 4.4085 -3.8094 4.8350 H 1 noname 0.0396 66 H26 5.8401 -4.1085 5.8495 H 1 noname 0.0396 @BOND 1 1 24 1 2 1 28 1 3 2 14 1 4 2 17 1 5 13 3 1 6 3 46 1 7 15 4 1 8 4 47 1 9 16 5 1 10 5 48 1 11 6 19 1 12 6 53 1 13 7 19 2 14 8 35 2 15 9 10 1 16 14 9 1 17 9 18 1 18 10 21 2 19 11 29 1 20 11 38 2 21 12 35 1 22 12 40 1 23 12 63 1 24 13 14 1 25 13 15 1 26 13 41 1 27 14 42 1 28 15 16 1 29 15 43 1 30 16 17 1 31 16 44 1 32 17 19 1 33 17 45 1 34 18 20 2 35 18 22 1 36 20 21 1 37 20 23 1 38 21 26 1 39 22 24 2 40 22 49 1 41 23 25 2 42 23 50 1 43 24 25 1 44 25 51 1 45 26 27 2 46 26 52 1 47 27 29 1 48 27 54 1 49 28 30 1 50 28 31 2 51 29 32 2 52 30 33 2 53 30 35 1 54 31 34 1 55 31 55 1 56 32 37 1 57 32 56 1 58 33 36 1 59 33 57 1 60 34 36 2 61 34 58 1 62 36 59 1 63 37 39 2 64 37 60 1 65 38 39 1 66 38 61 1 67 39 62 1 68 40 64 1 69 40 65 1 70 40 66 1 @SUBSTRUCTURE 1 noname 1