@MOLECULE 127483 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 7.0051 0.4590 2.2128 O.2 1 noname -0.2509 2 C1 5.8109 0.7875 2.3818 C.2 1 noname 0.1315 3 N1 5.0966 1.5626 1.5190 N.3 1 noname -0.0966 4 N2 5.0641 0.4211 3.4399 N.3 1 noname -0.1028 5 C2 3.8658 1.6827 2.0533 C.2 1 noname 0.0661 6 C3 5.5268 2.1451 0.2650 C.3 1 noname 0.0261 7 C4 3.8654 0.9884 3.2660 C.2 1 noname 0.0538 8 C5 5.4652 -0.3968 4.5161 C.3 1 noname 0.0008 9 C6 2.6877 2.3334 1.6040 C.2 1 noname 0.0542 10 C7 5.8978 3.6671 0.4062 C.3 1 noname -0.0232 11 C8 6.4567 1.2439 -0.6204 C.3 1 noname -0.0232 12 C9 2.7442 0.9580 4.1157 C.2 1 noname 0.0381 13 N3 2.5352 2.9327 0.3911 N.2 1 noname -0.2174 14 C10 1.5723 2.3048 2.5000 C.2 1 noname 0.0271 15 C11 7.1203 4.1110 -0.4469 C.3 1 noname 0.0074 16 C12 7.9418 1.6389 -0.4053 C.3 1 noname 0.0074 17 N4 1.6433 1.6423 3.6892 N.2 1 noname -0.2298 18 C13 1.3543 3.5179 -0.0174 C.2 1 noname 0.0259 19 C14 0.3571 2.9302 2.1534 C.2 1 noname 0.0048 20 N5 8.2290 3.1050 -0.5385 N.3 1 noname -0.0598 21 C15 1.2495 4.0637 -1.3399 C.2 1 noname -0.0180 22 C16 0.2532 3.5363 0.8909 C.2 1 noname -0.0024 23 C17 9.4870 3.5197 -0.7409 C.2 1 noname 0.0578 24 C18 2.3982 4.6383 -1.9800 C.2 1 noname 0.0264 25 C19 0.0254 4.0039 -2.0759 C.2 1 noname 0.0070 26 O2 10.4151 2.6860 -0.8181 O.2 1 noname -0.2843 27 C20 9.7736 4.9454 -0.8714 C.3 1 noname 0.1323 28 N6 2.3111 5.1926 -3.2270 N.2 1 noname -0.2340 29 C21 -0.0060 4.4992 -3.3844 C.2 1 noname 0.0193 30 O3 10.6769 5.3420 0.1500 O.3 1 noname -0.3811 31 C22 10.4010 5.2162 -2.2403 C.3 1 noname -0.0277 32 C23 8.4735 5.7411 -0.7397 C.3 1 noname -0.0277 33 C24 1.1289 5.1234 -3.9034 C.2 1 noname 0.0893 34 C25 -0.9802 4.4954 -4.3548 C.2 1 noname 0.0302 35 N7 0.8073 5.5304 -5.1310 N.3 1 noname 0.0152 36 N8 -0.4065 5.1302 -5.3978 N.2 1 noname -0.3000 37 H1 4.5867 2.1037 -0.2852 H 1 noname 0.0477 38 H2 5.3604 -1.4447 4.2347 H 1 noname 0.0404 39 H3 6.5066 -0.1891 4.7619 H 1 noname 0.0404 40 H4 4.8386 -0.1891 5.3835 H 1 noname 0.0404 41 H5 5.0477 4.2207 0.0076 H 1 noname 0.0296 42 H6 6.2007 3.8064 1.4440 H 1 noname 0.0296 43 H7 6.3520 0.2235 -0.2516 H 1 noname 0.0296 44 H8 6.2232 1.4743 -1.6599 H 1 noname 0.0296 45 H9 2.7290 0.4255 5.0666 H 1 noname 0.0857 46 H10 6.7566 4.2199 -1.4687 H 1 noname 0.0436 47 H11 7.5594 4.9647 0.0692 H 1 noname 0.0436 48 H12 8.1744 1.3998 0.6324 H 1 noname 0.0436 49 H13 8.5032 1.1679 -1.2122 H 1 noname 0.0436 50 H14 -0.4840 2.9449 2.8466 H 1 noname 0.0646 51 H15 -0.6832 4.0216 0.6157 H 1 noname 0.0646 52 H16 3.3765 4.6544 -1.4996 H 1 noname 0.0847 53 H17 -0.8807 3.5822 -1.6409 H 1 noname 0.0638 54 H18 11.0479 4.5623 0.5696 H 1 noname 0.2115 55 H19 10.6258 4.2691 -2.7308 H 1 noname 0.0265 56 H20 9.7030 5.7863 -2.8535 H 1 noname 0.0265 57 H21 11.3211 5.7863 -2.1119 H 1 noname 0.0265 58 H22 8.2402 5.8839 0.3154 H 1 noname 0.0265 59 H23 8.5917 6.7122 -1.2204 H 1 noname 0.0265 60 H24 7.6625 5.1941 -1.2204 H 1 noname 0.0265 61 H25 -1.9869 4.0802 -4.3077 H 1 noname 0.0863 62 H26 1.3925 6.0600 -5.7612 H 1 noname 0.1771 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 27 32 1 36 28 33 2 37 29 34 1 38 29 33 1 39 33 35 1 40 34 36 2 41 35 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 15 46 1 52 15 47 1 53 16 48 1 54 16 49 1 55 19 50 1 56 22 51 1 57 24 52 1 58 25 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 32 60 1 66 34 61 1 67 35 62 1 @SUBSTRUCTURE 1 noname 1