@MOLECULE 71587636 70 70 1 SMALL USER_CHARGES @ATOM 1 O1 -9.0878 -6.4412 1.6944 O.3 1 noname -0.2762 2 O2 -4.5253 -0.5126 -2.7195 O.3 1 noname -0.2148 3 O3 -3.6105 0.3975 -0.8736 O.2 1 noname -0.2507 4 O4 0.6454 -3.0603 3.2600 O.3 1 noname -0.2148 5 O5 -1.1988 -5.9773 -2.0190 O.3 1 noname -0.2148 6 O6 0.5780 -3.1925 1.0127 O.2 1 noname -0.2507 7 O7 -2.6143 -4.2590 -1.6778 O.2 1 noname -0.2507 8 O8 -2.2207 1.4234 5.8971 O.3 1 noname -0.2148 9 O9 -8.2955 1.5106 4.2035 O.3 1 noname -0.2148 10 O10 -6.3214 2.5581 4.4827 O.2 1 noname -0.2507 11 O11 -2.2881 1.2912 3.6498 O.2 1 noname -0.2507 12 N1 -3.8925 -1.6388 0.7007 N.3 1 noname -0.2911 13 N2 -1.9431 -3.7290 0.7662 N.3 1 noname -0.2798 14 N3 -4.8091 0.7547 3.4032 N.3 1 noname -0.2832 15 C1 -3.3746 -4.0247 0.7940 C.3 1 noname 0.0275 16 C2 -4.1217 -2.8673 1.4595 C.3 1 noname 0.0148 17 C3 -3.6144 -5.3103 1.5881 C.3 1 noname 0.0136 18 C4 -4.6064 -0.5328 1.3366 C.3 1 noname 0.0117 19 C5 -4.0952 -0.3513 2.7673 C.3 1 noname 0.0122 20 C6 -5.0440 -5.6057 1.6159 C.2 1 noname -0.0671 21 C7 -4.3809 -1.8122 -0.6664 C.3 1 noname 0.0850 22 C8 -1.2292 -4.8350 0.1302 C.3 1 noname 0.0856 23 C9 -1.4547 -3.5556 2.1332 C.3 1 noname 0.0856 24 C10 -5.6108 -6.3914 0.6191 C.2 1 noname -0.0525 25 C11 -5.8381 -5.1012 2.6390 C.2 1 noname -0.0525 26 C12 -4.3207 0.9281 4.7703 C.3 1 noname 0.0854 27 C13 -6.2406 0.4590 3.4310 C.3 1 noname 0.0854 28 C14 -4.1521 -0.5854 -1.4242 C.2 1 noname 0.1422 29 C15 -1.7170 -5.0082 -1.2350 C.2 1 noname 0.1422 30 C16 -0.0251 -3.2602 2.1055 C.2 1 noname 0.1422 31 C17 -6.9718 -6.6726 0.6456 C.2 1 noname -0.0314 32 C18 -7.1992 -5.3824 2.6655 C.2 1 noname -0.0314 33 C19 -7.7660 -6.1681 1.6687 C.2 1 noname -0.0064 34 C20 -2.8912 1.2235 4.7425 C.2 1 noname 0.1422 35 C21 -6.9536 1.5635 4.0661 C.2 1 noname 0.1422 36 C22 -9.7921 -5.4395 0.9753 C.3 1 noname 0.0505 37 C23 -11.2902 -5.7491 1.0044 C.3 1 noname -0.0410 38 H1 -3.7387 -4.1540 -0.2252 H 1 noname 0.0484 39 H2 -5.1889 -3.0878 1.4802 H 1 noname 0.0447 40 H3 -3.7575 -2.7380 2.4787 H 1 noname 0.0447 41 H4 -3.2503 -5.1811 2.6073 H 1 noname 0.0332 42 H5 -3.0822 -6.1349 1.1140 H 1 noname 0.0332 43 H6 -5.6737 -0.7533 1.3574 H 1 noname 0.0444 44 H7 -4.4355 0.3831 0.7709 H 1 noname 0.0444 45 H8 -4.2661 -1.2672 3.3330 H 1 noname 0.0444 46 H9 -3.0280 -0.1308 2.7466 H 1 noname 0.0444 47 H10 -5.4482 -2.0327 -0.6457 H 1 noname 0.0538 48 H11 -3.8487 -2.6368 -1.1405 H 1 noname 0.0538 49 H12 -1.9869 -2.7310 2.6074 H 1 noname 0.0539 50 H13 -1.6255 -4.4715 2.6990 H 1 noname 0.0539 51 H14 -1.4001 -5.7509 0.6960 H 1 noname 0.0539 52 H15 -0.1619 -4.6145 0.1095 H 1 noname 0.0539 53 H16 -5.0280 -6.7616 -0.1317 H 1 noname 0.0626 54 H17 -5.4222 -4.5246 3.3705 H 1 noname 0.0626 55 H18 -6.6048 0.3297 2.4118 H 1 noname 0.0539 56 H19 -6.4115 -0.4569 3.9968 H 1 noname 0.0539 57 H20 -4.8530 1.7527 5.2444 H 1 noname 0.0539 58 H21 -4.4916 0.0122 5.3361 H 1 noname 0.0539 59 H22 -7.3877 -7.2491 -0.0859 H 1 noname 0.0650 60 H23 -7.7819 -5.0122 3.4163 H 1 noname 0.0650 61 H24 -9.6129 -4.4679 1.4356 H 1 noname 0.0568 62 H25 -9.4448 -5.4218 -0.0577 H 1 noname 0.0568 63 H26 -11.8309 -4.9802 0.4524 H 1 noname 0.0254 64 H27 -11.6376 -5.7668 2.0374 H 1 noname 0.0254 65 H28 -11.4695 -6.7207 0.5440 H 1 noname 0.0254 66 H29 -4.7918 0.3480 -3.1051 H 1 noname 0.2213 67 H30 1.5951 -3.2938 3.3219 H 1 noname 0.2213 68 H31 -1.7524 -6.3960 -2.7109 H 1 noname 0.2213 69 H32 -1.2709 1.1899 5.9589 H 1 noname 0.2213 70 H33 -8.7291 1.9625 4.9573 H 1 noname 0.2213 @BOND 1 1 33 1 2 1 36 1 3 2 28 1 4 2 66 1 5 3 28 2 6 4 30 1 7 4 67 1 8 5 29 1 9 5 68 1 10 6 30 2 11 7 29 2 12 8 34 1 13 8 69 1 14 9 35 1 15 9 70 1 16 10 35 2 17 11 34 2 18 12 16 1 19 12 18 1 20 12 21 1 21 15 13 1 22 13 22 1 23 13 23 1 24 14 19 1 25 14 26 1 26 14 27 1 27 15 16 1 28 15 17 1 29 15 38 1 30 16 39 1 31 16 40 1 32 17 20 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 43 1 37 18 44 1 38 19 45 1 39 19 46 1 40 20 24 2 41 20 25 1 42 21 28 1 43 21 47 1 44 21 48 1 45 22 29 1 46 22 51 1 47 22 52 1 48 23 30 1 49 23 49 1 50 23 50 1 51 24 31 1 52 24 53 1 53 25 32 2 54 25 54 1 55 26 34 1 56 26 57 1 57 26 58 1 58 27 35 1 59 27 55 1 60 27 56 1 61 31 33 2 62 31 59 1 63 32 33 1 64 32 60 1 65 36 37 1 66 36 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 37 65 1 @SUBSTRUCTURE 1 noname 1