@MOLECULE 112500399 81 87 1 SMALL USER_CHARGES @ATOM 1 S1 0.9625 -10.7418 8.7121 S 1 noname -0.0455 2 S2 -1.4920 -3.9457 10.0222 S 1 noname -0.0144 3 S3 11.6202 -8.4855 -2.1210 S 1 noname -0.0439 4 O1 -4.0208 -7.8358 8.0928 O.2 1 noname -0.2825 5 O2 -0.2685 -10.3940 9.8166 O.3 1 noname -0.1486 6 O3 -1.0807 -3.5363 11.6094 O.3 1 noname -0.1459 7 O4 2.3425 -10.8939 9.4871 O.2 1 noname -0.1687 8 O5 0.6274 -12.0992 7.9550 O.2 1 noname -0.1687 9 O6 -1.9296 -2.6363 9.2335 O.2 1 noname -0.1645 10 O7 -0.2362 -4.6034 9.3020 O.2 1 noname -0.1645 11 O8 11.1638 -9.8162 -1.1845 O.3 1 noname -0.1485 12 O9 13.2067 -8.4028 -2.1867 O.2 1 noname -0.1685 13 O10 11.0366 -8.6469 -3.5912 O.2 1 noname -0.1685 14 N1 -1.9736 -6.5232 7.0573 N.3 1 noname 0.0204 15 N2 -2.0133 -5.7976 8.0922 N.2 1 noname -0.2463 16 N3 2.5650 -6.0042 4.0695 N.2 1 noname -0.1738 17 N4 2.9418 -4.9785 3.5072 N.2 1 noname -0.1684 18 N5 -7.8457 -6.2944 13.0392 N.3 1 noname -0.1520 19 N6 7.6840 -4.8952 0.9466 N.2 1 noname -0.1685 20 N7 8.1240 -5.9161 0.4442 N.2 1 noname -0.1700 21 C1 0.1403 -7.4790 6.4581 C.2 1 noname 0.0053 22 C2 1.3392 -7.3329 5.6579 C.2 1 noname 0.0324 23 C3 -0.8935 -6.5121 6.2863 C.2 1 noname 0.0053 24 C4 0.0085 -8.5409 7.4155 C.2 1 noname 0.0437 25 C5 1.4374 -6.2218 4.7480 C.2 1 noname 0.0078 26 C6 -4.7255 -5.8752 11.1368 C.2 1 noname 0.0003 27 C7 -4.9231 -6.8716 10.1005 C.2 1 noname -0.0360 28 C8 1.0857 -9.4553 7.5620 C.2 1 noname 0.0337 29 C9 -2.7806 -5.0544 10.0387 C.2 1 noname 0.1468 30 C10 -2.8966 -5.9249 9.0074 C.2 1 noname 0.1198 31 C11 2.4062 -8.2792 5.8233 C.2 1 noname -0.0037 32 C12 -0.8214 -5.4642 5.3453 C.2 1 noname -0.0270 33 C13 -3.6363 -5.0263 11.0742 C.2 1 noname 0.0492 34 C14 -3.9522 -6.9599 8.9819 C.2 1 noname 0.1044 35 C15 2.2612 -9.3279 6.7781 C.2 1 noname 0.0310 36 C16 0.3424 -5.3233 4.5872 C.2 1 noname 0.0012 37 C17 -5.7023 -5.6859 12.1608 C.2 1 noname -0.0422 38 C18 -6.0572 -7.7268 10.1193 C.2 1 noname -0.0131 39 C19 -6.8816 -6.4946 12.1303 C.2 1 noname -0.0091 40 C20 4.5161 -3.7981 2.2513 C.2 1 noname 0.0152 41 C21 -7.0446 -7.5202 11.1353 C.2 1 noname -0.0529 42 C22 5.7391 -3.7766 1.5910 C.2 1 noname 0.0151 43 C23 4.0900 -4.9583 2.8873 C.2 1 noname 0.0321 44 C24 6.5358 -4.9153 1.5666 C.2 1 noname 0.0321 45 C25 4.8867 -6.0970 2.8629 C.2 1 noname 0.0151 46 C26 3.7193 -2.6594 2.2757 C.2 1 noname -0.0305 47 C27 6.1652 -2.6164 0.9550 C.2 1 noname -0.0305 48 C28 6.1097 -6.0755 2.2025 C.2 1 noname 0.0151 49 C29 4.1455 -1.4992 1.6397 C.2 1 noname -0.0538 50 C30 5.3685 -1.4777 0.9794 C.2 1 noname -0.0538 51 C31 9.2721 -5.8960 -0.1758 C.2 1 noname 0.0389 52 C32 10.9964 -7.0377 -1.4085 C.2 1 noname 0.0436 53 C33 9.7734 -7.0592 -0.7482 C.2 1 noname 0.0743 54 C34 9.9938 -4.7113 -0.2637 C.2 1 noname 0.0300 55 C35 11.7180 -5.8530 -1.4964 C.2 1 noname 0.0330 56 C36 11.2167 -4.6898 -0.9240 C.2 1 noname -0.0157 57 H1 -0.8379 -8.6364 7.9766 H 1 noname 0.0646 58 H2 3.2565 -8.2023 5.2652 H 1 noname 0.0630 59 H3 -1.6041 -4.8220 5.2210 H 1 noname 0.0640 60 H4 -3.4831 -4.3820 11.8101 H 1 noname 0.0647 61 H5 3.0182 -10.0004 6.9001 H 1 noname 0.0640 62 H6 0.4103 -4.5656 3.9078 H 1 noname 0.0646 63 H7 -2.1916 -7.4379 7.2952 H 1 noname 0.1559 64 H8 -5.5628 -4.9918 12.8951 H 1 noname 0.0645 65 H9 -6.1652 -8.4683 9.4273 H 1 noname 0.0631 66 H10 -7.8768 -8.1098 11.1538 H 1 noname 0.0639 67 H11 4.5740 -6.9484 3.3296 H 1 noname 0.0646 68 H12 2.8219 -2.6752 2.7603 H 1 noname 0.0629 69 H13 7.0626 -2.6007 0.4704 H 1 noname 0.0629 70 H14 6.6944 -6.9111 2.1846 H 1 noname 0.0646 71 H15 3.5608 -0.6636 1.6576 H 1 noname 0.0622 72 H16 5.6812 -0.6264 0.5127 H 1 noname 0.0622 73 H17 -7.5850 -5.5736 13.6336 H 1 noname 0.1242 74 H18 -8.6715 -6.0589 12.5881 H 1 noname 0.1242 75 H19 -0.6084 -11.2291 10.2006 H 1 noname 0.2388 76 H20 -0.2890 -2.9587 11.6031 H 1 noname 0.2388 77 H21 9.2438 -7.9286 -0.6837 H 1 noname 0.0663 78 H22 9.6259 -3.8576 0.1564 H 1 noname 0.0645 79 H23 12.6154 -5.8373 -1.9810 H 1 noname 0.0639 80 H24 11.7463 -3.8204 -0.9885 H 1 noname 0.0623 81 H25 11.4433 -10.6420 -1.6321 H 1 noname 0.2388 @BOND 1 1 5 1 2 1 7 2 3 1 8 2 4 1 28 1 5 2 6 1 6 2 9 2 7 2 10 2 8 2 29 1 9 3 11 1 10 3 12 2 11 3 13 2 12 3 52 1 13 4 34 2 14 5 75 1 15 6 76 1 16 11 81 1 17 14 15 1 18 14 23 1 19 14 63 1 20 15 30 2 21 16 17 2 22 16 25 1 23 17 43 1 24 18 39 1 25 18 73 1 26 18 74 1 27 19 20 2 28 19 44 1 29 20 51 1 30 21 22 1 31 21 23 2 32 21 24 1 33 22 25 2 34 22 31 1 35 23 32 1 36 24 28 2 37 24 57 1 38 25 36 1 39 26 27 2 40 26 33 1 41 26 37 1 42 27 34 1 43 27 38 1 44 28 35 1 45 29 30 1 46 29 33 2 47 30 34 1 48 31 35 2 49 31 58 1 50 32 36 2 51 32 59 1 52 33 60 1 53 35 61 1 54 36 62 1 55 37 39 2 56 37 64 1 57 38 41 2 58 38 65 1 59 39 41 1 60 40 42 1 61 40 43 1 62 40 46 2 63 41 66 1 64 42 44 1 65 42 47 2 66 43 45 2 67 44 48 2 68 45 48 1 69 45 67 1 70 46 49 1 71 46 68 1 72 47 50 1 73 47 69 1 74 48 70 1 75 49 50 2 76 49 71 1 77 50 72 1 78 51 53 2 79 51 54 1 80 52 53 1 81 52 55 2 82 53 77 1 83 54 56 2 84 54 78 1 85 55 56 1 86 55 79 1 87 56 80 1 @SUBSTRUCTURE 1 noname 1