@MOLECULE 119025737 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 4.3864 -9.4005 1.6783 O.3 1 noname -0.2666 2 O2 4.4549 -6.1456 -0.9971 O.2 1 noname -0.2918 3 O3 -2.9961 -6.8120 0.1699 O.2 1 noname -0.2963 4 O4 5.2709 -12.7818 -3.7791 O.3 1 noname -0.2861 5 N1 2.7483 -6.9867 -2.4421 N.3 1 noname -0.0669 6 N2 -0.3672 -5.1596 1.7173 N.3 1 noname -0.3094 7 N3 -0.9751 -8.0264 -0.2062 N.3 1 noname -0.0799 8 N4 3.3514 -3.8549 -0.8256 N.3 1 noname -0.3166 9 C1 3.3418 -8.1994 -0.2149 C.3 1 noname 0.0913 10 C2 4.6127 -8.9429 0.3117 C.3 1 noname 0.1045 11 C3 2.7092 -7.9970 1.0668 C.2 1 noname -0.0144 12 C4 3.5889 -7.0195 -1.2179 C.2 1 noname 0.0472 13 C5 3.2849 -8.7342 2.1236 C.2 1 noname 0.0096 14 C6 -0.3327 -6.3973 2.5746 C.3 1 noname 0.0404 15 C7 0.9022 -7.2633 2.5207 C.2 1 noname -0.0551 16 C8 1.5290 -7.3006 1.2588 C.2 1 noname -0.0332 17 C9 4.8881 -10.0480 -0.6511 C.2 1 noname -0.0539 18 C10 3.1840 -6.2513 -3.6544 C.3 1 noname 0.0058 19 C11 1.3417 -6.6468 -2.1329 C.3 1 noname 0.0070 20 C12 2.7017 -8.7846 3.4242 C.2 1 noname -0.0245 21 C13 4.4274 -5.3678 -3.7715 C.3 1 noname -0.0387 22 C14 -1.5799 -7.2431 2.1440 C.3 1 noname 0.0407 23 C15 1.4956 -8.0268 3.5996 C.2 1 noname -0.0414 24 C16 0.2694 -7.7541 -2.3727 C.3 1 noname -0.0268 25 C17 4.7151 -4.2670 -2.7130 C.3 1 noname -0.0394 26 C18 0.6208 -4.0834 1.8137 C.3 1 noname -0.0030 27 C19 -1.0429 -7.5214 -1.5871 C.3 1 noname 0.0039 28 C20 1.8786 -4.2687 0.9384 C.3 1 noname -0.0280 29 C21 5.9946 -9.9312 -1.5651 C.2 1 noname -0.0394 30 C22 3.9505 -11.1404 -0.7688 C.2 1 noname -0.0394 31 C23 3.5464 -3.4100 -2.1861 C.3 1 noname -0.0048 32 C24 -1.9505 -7.3170 0.6327 C.2 1 noname 0.0381 33 C25 2.0325 -3.4682 -0.3545 C.3 1 noname -0.0036 34 C26 6.1348 -10.8725 -2.6275 C.2 1 noname -0.0289 35 C27 4.0694 -12.0726 -1.8396 C.2 1 noname -0.0289 36 C28 5.1582 -11.9126 -2.7524 C.2 1 noname -0.0012 37 H1 2.6380 -8.8593 -0.7216 H 1 noname 0.0479 38 H2 5.4476 -8.2227 0.3836 H 1 noname 0.0672 39 H3 -0.5086 -6.0783 3.6077 H 1 noname 0.0520 40 H4 1.1054 -6.8058 0.4738 H 1 noname 0.0630 41 H5 3.1237 -6.9104 -4.5205 H 1 noname 0.0435 42 H6 2.3391 -5.5827 -3.8195 H 1 noname 0.0435 43 H7 1.2717 -6.2896 -1.1054 H 1 noname 0.0436 44 H8 1.0322 -5.8457 -2.8041 H 1 noname 0.0436 45 H9 3.1163 -9.3258 4.1828 H 1 noname 0.0650 46 H10 5.3098 -5.9964 -3.8911 H 1 noname 0.0280 47 H11 4.2952 -4.8573 -4.7255 H 1 noname 0.0280 48 H12 -1.4909 -8.2523 2.5460 H 1 noname 0.0380 49 H13 -2.4201 -6.7215 2.6025 H 1 noname 0.0380 50 H14 1.0417 -8.0257 4.5130 H 1 noname 0.0627 51 H15 0.6848 -8.7260 -2.1064 H 1 noname 0.0293 52 H16 0.0613 -7.7552 -3.4426 H 1 noname 0.0293 53 H17 -1.3080 -4.7607 1.7325 H 1 noname 0.1228 54 H18 5.2536 -4.7036 -1.8719 H 1 noname 0.0280 55 H19 5.4147 -3.5926 -3.2069 H 1 noname 0.0280 56 H20 0.9181 -3.9552 2.8545 H 1 noname 0.0428 57 H21 0.1132 -3.1826 1.4686 H 1 noname 0.0428 58 H22 -1.8695 -8.0027 -2.1097 H 1 noname 0.0433 59 H23 -1.3357 -6.4715 -1.5912 H 1 noname 0.0433 60 H24 2.7704 -4.1423 1.5524 H 1 noname 0.0292 61 H25 1.9327 -5.3243 0.6720 H 1 noname 0.0292 62 H26 3.8370 -2.3595 -2.1867 H 1 noname 0.0427 63 H27 2.6465 -3.5029 -2.7941 H 1 noname 0.0427 64 H28 6.6746 -9.1791 -1.4534 H 1 noname 0.0627 65 H29 3.2019 -11.2447 -0.0839 H 1 noname 0.0627 66 H30 2.0266 -2.4027 -0.1249 H 1 noname 0.0428 67 H31 1.2419 -3.6638 -1.0789 H 1 noname 0.0428 68 H32 -0.3760 -8.7235 0.1037 H 1 noname 0.1309 69 H33 4.0641 -3.4359 -0.2248 H 1 noname 0.1222 70 H34 6.9131 -10.8064 -3.2834 H 1 noname 0.0650 71 H35 3.3975 -12.8317 -1.9518 H 1 noname 0.0650 72 H36 6.0569 -12.5516 -4.3173 H 1 noname 0.2181 @BOND 1 1 10 1 2 1 13 1 3 2 12 2 4 3 32 2 5 4 36 1 6 4 72 1 7 5 12 1 8 5 18 1 9 5 19 1 10 6 14 1 11 6 26 1 12 6 53 1 13 7 27 1 14 7 32 1 15 7 68 1 16 8 31 1 17 8 33 1 18 8 69 1 19 9 10 1 20 9 11 1 21 9 12 1 22 9 37 1 23 10 17 1 24 10 38 1 25 11 13 2 26 11 16 1 27 13 20 1 28 14 15 1 29 14 22 1 30 14 39 1 31 15 16 2 32 15 23 1 33 16 40 1 34 17 29 2 35 17 30 1 36 18 21 1 37 18 41 1 38 18 42 1 39 19 24 1 40 19 43 1 41 19 44 1 42 20 23 2 43 20 45 1 44 21 25 1 45 21 46 1 46 21 47 1 47 22 32 1 48 22 48 1 49 22 49 1 50 23 50 1 51 24 27 1 52 24 51 1 53 24 52 1 54 25 31 1 55 25 54 1 56 25 55 1 57 26 28 1 58 26 56 1 59 26 57 1 60 27 58 1 61 27 59 1 62 28 33 1 63 28 60 1 64 28 61 1 65 29 34 1 66 29 64 1 67 30 35 2 68 30 65 1 69 31 62 1 70 31 63 1 71 33 66 1 72 33 67 1 73 34 36 2 74 34 70 1 75 35 36 1 76 35 71 1 @SUBSTRUCTURE 1 noname 1