@MOLECULE 178464 92 98 1 SMALL USER_CHARGES @ATOM 1 F1 6.4099 4.5700 4.9960 F 1 noname -0.1579 2 C1 7.5117 4.0834 4.5040 C.2 1 noname 0.0542 3 C2 8.6358 3.7927 5.3601 C.2 1 noname 0.0417 4 C3 7.6333 3.8280 3.1182 C.2 1 noname 0.0296 5 N1 8.6465 4.1074 6.6835 N.3 1 noname -0.1113 6 C4 9.8360 3.1858 4.8794 C.2 1 noname -0.0111 7 C5 8.8535 3.2753 2.6023 C.2 1 noname -0.0137 8 C6 8.1395 5.3447 7.1412 C.2 1 noname 0.1223 9 C7 9.9367 2.9201 3.4860 C.2 1 noname -0.0241 10 C8 8.9506 3.0868 1.1753 C.2 1 noname 0.0741 11 O1 8.0409 6.3262 6.3735 O.2 1 noname -0.2541 12 N2 7.7491 5.4348 8.4918 N.3 1 noname -0.1242 13 N3 7.8146 2.6781 0.5281 N.2 1 noname -0.2341 14 C9 10.1093 3.2957 0.3655 C.2 1 noname 0.0434 15 C10 6.8884 6.3724 8.9499 C.2 1 noname -0.0214 16 C11 7.7309 2.4244 -0.7976 C.2 1 noname 0.1044 17 C12 11.3955 3.8308 0.8934 C.2 1 noname 0.0385 18 C13 10.0217 2.9976 -1.0250 C.2 1 noname 0.1078 19 C14 7.0142 6.6057 10.3472 C.2 1 noname 0.0192 20 C15 5.9413 7.1015 8.1589 C.2 1 noname -0.0181 21 N4 8.8467 2.5700 -1.5510 N.2 1 noname -0.2053 22 N5 6.5457 2.0560 -1.3572 N.3 1 noname -0.0489 23 O2 12.0649 3.2656 1.7850 O.2 1 noname -0.2883 24 N6 11.7964 5.0998 0.2520 N.3 1 noname -0.0608 25 O3 11.0785 3.0694 -1.9054 O.3 1 noname -0.2253 26 N7 6.1775 7.5388 10.8723 N.2 1 noname -0.2571 27 C16 5.0774 8.0659 8.7277 C.2 1 noname -0.0255 28 C17 5.3986 2.9114 -1.4098 C.3 1 noname 0.0412 29 C18 6.3228 0.8647 -2.1205 C.3 1 noname 0.0412 30 C19 12.4863 4.8972 -1.0396 C.3 1 noname 0.0353 31 C20 11.5474 6.3695 0.8124 C.3 1 noname 0.0034 32 C21 11.5482 4.4064 -2.1679 C.3 1 noname 0.0843 33 C22 5.2417 8.2335 10.1299 C.2 1 noname 0.0254 34 C23 4.2493 2.2110 -0.5921 C.3 1 noname 0.0628 35 C24 5.1644 2.8736 -2.9403 C.3 1 noname -0.0332 36 C25 5.2380 0.0154 -1.3518 C.3 1 noname 0.0628 37 C26 5.7683 1.5157 -3.4094 C.3 1 noname -0.0332 38 C27 10.1894 6.8828 0.3294 C.3 1 noname -0.0519 39 C28 12.2980 4.4309 -3.5013 C.3 1 noname -0.0342 40 C29 10.3241 5.3243 -2.1708 C.3 1 noname -0.0342 41 N8 4.3823 9.0169 10.8464 N.3 1 noname -0.0949 42 O4 4.0464 0.8287 -1.0546 O.3 1 noname -0.3780 43 C30 4.5566 10.4599 11.0170 C.3 1 noname 0.0391 44 C31 3.3307 8.3342 11.5946 C.3 1 noname 0.0284 45 C32 4.3769 10.9093 12.5123 C.3 1 noname 0.0627 46 C33 3.5498 11.2028 10.1365 C.3 1 noname -0.0377 47 C34 3.5550 8.5665 13.1213 C.3 1 noname 0.0599 48 O5 4.1413 9.8536 13.5024 O.3 1 noname -0.3783 49 C35 3.7820 10.8308 8.6707 C.3 1 noname -0.0638 50 H1 6.7973 4.0542 2.4563 H 1 noname 0.0660 51 H2 9.0290 3.4256 7.3230 H 1 noname 0.1386 52 H3 10.6517 2.9327 5.5566 H 1 noname 0.0640 53 H4 10.8387 2.4470 3.0978 H 1 noname 0.0630 54 H5 8.1096 4.7851 9.1759 H 1 noname 0.1385 55 H6 7.7253 6.0888 10.9915 H 1 noname 0.0857 56 H7 5.8758 6.9161 7.0867 H 1 noname 0.0641 57 H8 4.3518 8.6280 8.1397 H 1 noname 0.0656 58 H9 5.5465 3.9091 -0.9965 H 1 noname 0.0496 59 H10 7.2066 0.2451 -2.2722 H 1 noname 0.0496 60 H11 12.8380 5.8869 -1.3310 H 1 noname 0.0465 61 H12 13.2027 4.0966 -0.8554 H 1 noname 0.0465 62 H13 11.4848 6.2030 1.8878 H 1 noname 0.0433 63 H14 12.3210 7.0210 0.4059 H 1 noname 0.0433 64 H15 4.5852 2.1217 0.4410 H 1 noname 0.0583 65 H16 3.3179 2.7295 -0.8194 H 1 noname 0.0583 66 H17 4.0882 2.8355 -3.1083 H 1 noname 0.0284 67 H18 5.7574 3.6731 -3.3844 H 1 noname 0.0284 68 H19 4.8900 -0.7661 -2.0272 H 1 noname 0.0583 69 H20 5.6533 -0.2497 -0.3795 H 1 noname 0.0583 70 H21 6.6149 1.7329 -4.0606 H 1 noname 0.0284 71 H22 4.9500 0.8919 -3.7691 H 1 noname 0.0284 72 H23 9.5635 7.1193 1.1898 H 1 noname 0.0243 73 H24 10.3333 7.7798 -0.2729 H 1 noname 0.0243 74 H25 9.7040 6.1148 -0.2729 H 1 noname 0.0243 75 H26 12.4842 3.4092 -3.8324 H 1 noname 0.0260 76 H27 11.6963 4.9505 -4.2470 H 1 noname 0.0260 77 H28 13.2478 4.9505 -3.3746 H 1 noname 0.0260 78 H29 10.0319 5.5435 -1.1439 H 1 noname 0.0260 79 H30 10.5682 6.2537 -2.6854 H 1 noname 0.0260 80 H31 9.5003 4.8296 -2.6854 H 1 noname 0.0260 81 H32 5.5773 10.6477 10.6837 H 1 noname 0.0495 82 H33 2.4006 8.8275 11.3125 H 1 noname 0.0459 83 H34 3.4674 7.2719 11.3925 H 1 noname 0.0459 84 H35 5.3267 11.3455 12.8217 H 1 noname 0.0583 85 H36 3.4654 11.5059 12.5497 H 1 noname 0.0583 86 H37 2.5617 10.8281 10.4035 H 1 noname 0.0280 87 H38 3.7734 12.2655 10.2307 H 1 noname 0.0280 88 H39 2.5673 8.5799 13.5820 H 1 noname 0.0580 89 H40 4.2959 7.8340 13.4416 H 1 noname 0.0580 90 H41 3.7981 9.7457 8.5694 H 1 noname 0.0231 91 H42 2.9777 11.2409 8.0600 H 1 noname 0.0231 92 H43 4.7357 11.2409 8.3385 H 1 noname 0.0231 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 33 41 1 45 34 42 1 46 35 37 1 47 36 42 1 48 43 41 1 49 41 44 1 50 43 45 1 51 43 46 1 52 44 47 1 53 45 48 1 54 46 49 1 55 47 48 1 56 4 50 1 57 5 51 1 58 6 52 1 59 9 53 1 60 12 54 1 61 19 55 1 62 20 56 1 63 27 57 1 64 28 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 31 62 1 69 31 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 35 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 38 72 1 79 38 73 1 80 38 74 1 81 39 75 1 82 39 76 1 83 39 77 1 84 40 78 1 85 40 79 1 86 40 80 1 87 43 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 46 86 1 93 46 87 1 94 47 88 1 95 47 89 1 96 49 90 1 97 49 91 1 98 49 92 1 @SUBSTRUCTURE 1 noname 1