@MOLECULE 72941944 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 4.4769 1.3176 0.1060 O.3 1 noname -0.2047 2 O2 2.7613 -0.0589 -0.3953 O.2 1 noname -0.2519 3 O3 3.1463 4.3465 -2.7046 O.3 1 noname -0.3954 4 O4 5.5673 4.7285 0.9654 O.3 1 noname -0.3954 5 O5 6.5631 1.9331 -1.9488 O.3 1 noname -0.3954 6 C1 7.3850 -2.0378 -0.2452 C.3 1 noname -0.0221 7 C2 6.0837 -1.1635 -0.6619 C.3 1 noname -0.0203 8 C3 8.5986 -1.5333 -1.2528 C.3 1 noname -0.0139 9 C4 4.7952 -1.1986 0.3051 C.3 1 noname 0.0569 10 C5 7.7411 -1.6106 1.2904 C.3 1 noname -0.0469 11 C6 5.7508 -1.4155 -2.1729 C.3 1 noname -0.0451 12 C7 5.2061 -1.1694 1.8378 C.3 1 noname -0.0381 13 C8 6.6819 -0.7981 2.1112 C.3 1 noname -0.0517 14 C9 8.2650 -1.3530 -2.6946 C.2 1 noname -0.0633 15 C10 6.9096 -1.0321 -3.1244 C.3 1 noname -0.0311 16 C11 7.1444 -3.6731 -0.3326 C.3 1 noname -0.0588 17 C12 9.9098 -2.3905 -1.1459 C.3 1 noname -0.0421 18 C13 3.8751 -2.4829 0.1308 C.3 1 noname -0.0499 19 C14 3.9531 0.0407 -0.0081 C.2 1 noname 0.1434 20 C15 11.0330 -1.9734 -2.1536 C.3 1 noname -0.0273 21 C16 9.2414 -1.3610 -3.6548 C.2 1 noname -0.0598 22 C17 10.5762 -1.7187 -3.5480 C.2 1 noname -0.0598 23 C18 11.4227 -1.8219 -4.6260 C.2 1 noname -0.0653 24 C19 3.8855 2.5906 -0.2744 C.3 1 noname 0.0686 25 C20 4.8689 3.5093 -1.1051 C.3 1 noname 0.0636 26 C21 12.8249 -2.2866 -4.4954 C.3 1 noname -0.0436 27 C22 10.9957 -1.5091 -6.0167 C.3 1 noname -0.0436 28 C23 4.1163 4.7386 -1.7320 C.3 1 noname 0.0555 29 C24 6.0330 4.0400 -0.1895 C.3 1 noname 0.0555 30 C25 5.4851 2.7509 -2.3237 C.3 1 noname 0.0555 31 H1 6.4410 -0.1306 -0.6026 H 1 noname 0.0319 32 H2 8.8869 -0.5359 -0.9133 H 1 noname 0.0354 33 H3 7.8884 -2.5259 1.8769 H 1 noname 0.0272 34 H4 8.6959 -1.0828 1.3814 H 1 noname 0.0272 35 H5 5.4665 -2.4384 -2.3217 H 1 noname 0.0273 36 H6 4.8856 -0.8138 -2.4674 H 1 noname 0.0273 37 H7 5.0496 -2.1387 2.3347 H 1 noname 0.0277 38 H8 4.5713 -0.4679 2.4079 H 1 noname 0.0277 39 H9 6.8670 -0.9575 3.1779 H 1 noname 0.0267 40 H10 6.8137 0.2648 1.9072 H 1 noname 0.0267 41 H11 6.6859 -1.5038 -4.0836 H 1 noname 0.0313 42 H12 6.9036 0.0374 -3.2887 H 1 noname 0.0313 43 H13 8.0540 -4.2004 -0.0605 H 1 noname 0.0236 44 H14 6.8348 -4.0150 -1.3152 H 1 noname 0.0236 45 H15 6.4232 -3.9990 0.4094 H 1 noname 0.0236 46 H16 9.6870 -3.4387 -1.3621 H 1 noname 0.0276 47 H17 10.3223 -2.3393 -0.1261 H 1 noname 0.0276 48 H18 3.0040 -2.4242 0.7931 H 1 noname 0.0241 49 H19 4.3854 -3.3971 0.4092 H 1 noname 0.0241 50 H20 3.5105 -2.6064 -0.8897 H 1 noname 0.0241 51 H21 11.7562 -2.7883 -2.1219 H 1 noname 0.0316 52 H22 11.5153 -1.0688 -1.7799 H 1 noname 0.0316 53 H23 8.9548 -1.0385 -4.5427 H 1 noname 0.0625 54 H24 2.9716 2.4145 -0.8517 H 1 noname 0.0581 55 H25 3.5666 3.1013 0.6453 H 1 noname 0.0581 56 H26 12.8415 -3.2952 -4.0803 H 1 noname 0.0276 57 H27 13.3814 -2.3413 -5.4332 H 1 noname 0.0276 58 H28 13.3731 -1.6144 -3.8382 H 1 noname 0.0276 59 H29 10.1498 -2.1374 -6.3060 H 1 noname 0.0276 60 H30 10.6961 -0.4613 -6.0846 H 1 noname 0.0276 61 H31 11.7610 -1.6554 -6.7835 H 1 noname 0.0276 62 H32 3.6138 5.3366 -0.9688 H 1 noname 0.0571 63 H33 4.8306 5.3918 -2.2476 H 1 noname 0.0571 64 H34 6.6637 3.2204 0.1694 H 1 noname 0.0571 65 H35 6.6705 4.7316 -0.7501 H 1 noname 0.0571 66 H36 4.7373 2.1548 -2.8576 H 1 noname 0.0571 67 H37 5.9390 3.4553 -3.0253 H 1 noname 0.0571 68 H38 7.0563 1.8554 -2.7931 H 1 noname 0.2100 69 H39 2.7052 5.1436 -3.0657 H 1 noname 0.2100 70 H40 6.3335 5.0342 1.4945 H 1 noname 0.2100 @BOND 1 1 19 1 2 1 24 1 3 2 19 2 4 3 28 1 5 3 69 1 6 4 29 1 7 4 70 1 8 5 30 1 9 5 68 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 16 1 14 7 9 1 15 7 11 1 16 7 31 1 17 8 14 1 18 8 17 1 19 8 32 1 20 9 12 1 21 9 18 1 22 9 19 1 23 10 13 1 24 10 33 1 25 10 34 1 26 11 15 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 39 1 33 13 40 1 34 14 15 1 35 14 21 2 36 15 41 1 37 15 42 1 38 16 43 1 39 16 44 1 40 16 45 1 41 17 20 1 42 17 46 1 43 17 47 1 44 18 48 1 45 18 49 1 46 18 50 1 47 20 22 1 48 20 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 22 23 2 53 23 26 1 54 23 27 1 55 24 25 1 56 24 54 1 57 24 55 1 58 25 28 1 59 25 29 1 60 25 30 1 61 26 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 27 61 1 67 28 62 1 68 28 63 1 69 29 64 1 70 29 65 1 71 30 66 1 72 30 67 1 @SUBSTRUCTURE 1 noname 1