@MOLECULE 178280 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 3.6745 5.4568 -4.4201 O.2 1 noname -0.2883 2 C1 2.8085 5.6108 -3.5320 C.2 1 noname 0.0384 3 N1 2.1740 6.9148 -3.2277 N.3 1 noname -0.0608 4 C2 2.3131 4.5108 -2.6784 C.2 1 noname 0.0426 5 C3 2.7448 7.5750 -2.0255 C.3 1 noname 0.0353 6 C4 1.1345 7.4722 -4.0004 C.3 1 noname 0.0034 7 C5 2.3804 4.5813 -1.2653 C.2 1 noname 0.1077 8 C6 1.7728 3.3624 -3.2848 C.2 1 noname 0.0739 9 C7 2.3704 6.8928 -0.6828 C.3 1 noname 0.0843 10 C8 -0.2154 7.0065 -3.4510 C.3 1 noname -0.0519 11 O2 2.9824 5.5960 -0.5471 O.3 1 noname -0.2253 12 N2 1.8865 3.5551 -0.5078 N.2 1 noname -0.2062 13 N3 1.3528 2.3699 -2.4623 N.2 1 noname -0.2350 14 C9 1.6738 3.2500 -4.6667 C.2 1 noname -0.0255 15 C10 2.8042 7.7858 0.4814 C.3 1 noname -0.0342 16 C11 0.8568 6.6701 -0.7040 C.3 1 noname -0.0342 17 C12 1.3699 2.4276 -1.0972 C.2 1 noname 0.1043 18 C13 1.1347 2.1012 -5.2337 C.2 1 noname -0.0196 19 C14 2.1140 4.2865 -5.4815 C.2 1 noname -0.0196 20 N4 0.7651 1.3692 -0.4369 N.3 1 noname -0.0489 21 C15 1.0358 1.9888 -6.6157 C.2 1 noname -0.0228 22 C16 2.0151 4.1742 -6.8635 C.2 1 noname -0.0228 23 C17 -0.2017 1.4608 0.6342 C.3 1 noname 0.0412 24 C18 0.6830 0.0488 -1.0164 C.3 1 noname 0.0412 25 C19 1.4760 3.0253 -7.4305 C.2 1 noname -0.0057 26 C20 0.0769 0.3918 1.7773 C.3 1 noname 0.0628 27 C21 -1.4341 1.0169 -0.1800 C.3 1 noname -0.0332 28 C22 1.1370 -1.0288 0.0474 C.3 1 noname 0.0628 29 C23 -0.8462 0.0832 -1.2815 C.3 1 noname -0.0332 30 N5 1.3806 2.9170 -8.7627 N.3 1 noname -0.1119 31 O3 0.2861 -0.9667 1.2401 O.3 1 noname -0.3780 32 C24 2.2701 3.5362 -9.5507 C.2 1 noname 0.1292 33 O4 2.1811 3.4352 -10.7934 O.2 1 noname -0.2325 34 O5 3.2624 4.2692 -9.0024 O.3 1 noname -0.1866 35 C25 4.2051 4.9253 -9.8374 C.3 1 noname 0.0809 36 C26 5.2151 5.6805 -8.9710 C.3 1 noname 0.0673 37 O6 6.1578 6.3366 -9.8060 O.3 1 noname -0.3938 38 H1 3.8243 7.4723 -2.1359 H 1 noname 0.0465 39 H2 2.2905 8.5657 -2.0081 H 1 noname 0.0465 40 H3 1.2092 8.5492 -3.8503 H 1 noname 0.0433 41 H4 1.2589 7.0510 -4.9980 H 1 noname 0.0433 42 H5 -0.1871 7.0163 -2.3615 H 1 noname 0.0243 43 H6 -1.0006 7.6771 -3.8001 H 1 noname 0.0243 44 H7 -0.4201 5.9944 -3.8001 H 1 noname 0.0243 45 H8 3.1167 7.1634 1.3199 H 1 noname 0.0260 46 H9 3.6364 8.4151 0.1660 H 1 noname 0.0260 47 H10 1.9685 8.4151 0.7876 H 1 noname 0.0260 48 H11 0.4833 6.6151 0.3185 H 1 noname 0.0260 49 H12 0.3749 7.4987 -1.2229 H 1 noname 0.0260 50 H13 0.6340 5.7377 -1.2229 H 1 noname 0.0260 51 H14 0.7895 1.2884 -4.5948 H 1 noname 0.0630 52 H15 2.5368 5.1875 -5.0369 H 1 noname 0.0630 53 H16 0.6130 1.0879 -7.0603 H 1 noname 0.0639 54 H17 2.3603 4.9870 -7.5024 H 1 noname 0.0639 55 H18 -0.2097 2.4501 1.0917 H 1 noname 0.0496 56 H19 1.3120 -0.1266 -1.8891 H 1 noname 0.0496 57 H20 1.0253 0.6535 2.2465 H 1 noname 0.0583 58 H21 -0.8271 0.3149 2.3814 H 1 noname 0.0583 59 H22 -2.0642 0.4136 0.4736 H 1 noname 0.0284 60 H23 -1.8446 1.9002 -0.6693 H 1 noname 0.0284 61 H24 0.9584 -2.0157 -0.3796 H 1 noname 0.0583 62 H25 2.1342 -0.7571 0.3937 H 1 noname 0.0583 63 H26 -1.0026 0.5677 -2.2453 H 1 noname 0.0284 64 H27 -1.2334 -0.9207 -1.1069 H 1 noname 0.0284 65 H28 0.6382 2.3687 -9.1729 H 1 noname 0.1395 66 H29 4.7361 4.1287 -10.3584 H 1 noname 0.0597 67 H30 3.6310 5.6587 -10.4037 H 1 noname 0.0597 68 H31 4.6841 6.4771 -8.4500 H 1 noname 0.0587 69 H32 5.7892 4.9471 -8.4047 H 1 noname 0.0587 70 H33 6.8070 6.7886 -9.2621 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 31 1 36 30 32 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 10 42 1 47 10 43 1 48 10 44 1 49 15 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 16 50 1 55 18 51 1 56 19 52 1 57 21 53 1 58 22 54 1 59 23 55 1 60 24 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 29 63 1 68 29 64 1 69 30 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1