@MOLECULE 50315075 91 97 1 SMALL USER_CHARGES @ATOM 1 O1 6.9798 9.9388 -1.6358 O.2 1 noname -0.2544 2 C1 6.5602 10.6619 -0.7065 C.2 1 noname 0.1197 3 N1 7.1741 11.8830 -0.5381 N.3 1 noname -0.1327 4 N2 5.5120 10.1577 0.0655 N.3 1 noname -0.1234 5 C2 8.0522 12.3501 -1.4371 C.2 1 noname -0.0525 6 C3 4.8801 9.0593 -0.4203 C.2 1 noname -0.0025 7 C4 8.5416 13.5668 -0.9226 C.2 1 noname -0.0357 8 C5 8.4490 11.7832 -2.6957 C.2 1 noname -0.0357 9 C6 4.5309 8.1476 0.6150 C.2 1 noname -0.0216 10 C7 4.6221 8.8059 -1.8248 C.2 1 noname -0.0216 11 C8 9.4822 14.2858 -1.7059 C.2 1 noname -0.0584 12 C9 9.3922 12.4869 -3.4801 C.2 1 noname -0.0584 13 C10 3.9360 6.9189 0.2440 C.2 1 noname -0.0110 14 C11 4.0338 7.5814 -2.1809 C.2 1 noname -0.0110 15 C12 9.9031 13.7381 -2.9893 C.2 1 noname -0.0308 16 C13 3.6965 6.6442 -1.1449 C.2 1 noname -0.0178 17 N3 10.8510 14.4177 -3.7831 N.3 1 noname -0.1341 18 C14 3.0767 5.4248 -1.5168 C.2 1 noname 0.0804 19 C15 10.5911 14.8283 -5.1722 C.3 1 noname 0.0159 20 C16 12.1279 14.8476 -3.2427 C.3 1 noname 0.0159 21 N4 2.8892 5.1408 -2.8457 N.2 1 noname -0.2419 22 N5 2.5949 4.5374 -0.5831 N.2 1 noname -0.2418 23 C17 10.9735 16.3189 -5.5084 C.3 1 noname 0.0117 24 C18 12.2267 16.4041 -3.1840 C.3 1 noname 0.0117 25 C19 2.2807 4.0091 -3.2562 C.2 1 noname 0.0973 26 C20 2.0259 3.3739 -0.9813 C.2 1 noname 0.0974 27 N6 11.5297 17.0787 -4.3327 N.3 1 noname -0.2983 28 N7 1.9259 3.1460 -2.3008 N.2 1 noname -0.2287 29 N8 1.8304 3.7235 -4.5185 N.3 1 noname -0.0519 30 N9 1.2995 2.4606 -0.2712 N.3 1 noname -0.0496 31 C21 12.3479 18.1906 -4.8140 C.3 1 noname 0.0041 32 C22 0.9421 4.6104 -5.3100 C.3 1 noname 0.0380 33 C23 2.1556 2.3923 -5.0054 C.3 1 noname 0.0299 34 C24 0.0982 2.8320 0.4163 C.3 1 noname 0.0412 35 C25 1.2656 1.0518 -0.5991 C.3 1 noname 0.0412 36 C26 11.4870 19.1264 -5.6648 C.3 1 noname -0.0498 37 C27 13.5001 17.6467 -5.6611 C.3 1 noname -0.0498 38 C28 -0.0921 3.7912 -6.1523 C.3 1 noname 0.0625 39 C29 0.0574 5.6504 -4.5820 C.3 1 noname -0.0468 40 C30 0.8207 1.6263 -5.2640 C.3 1 noname 0.0600 41 C31 0.0407 2.0911 1.8052 C.3 1 noname 0.0628 42 C32 -0.8951 2.2319 -0.6188 C.3 1 noname -0.0332 43 C33 1.2981 0.2044 0.7191 C.3 1 noname 0.0628 44 C34 -0.1314 1.0380 -1.2754 C.3 1 noname -0.0332 45 O2 -0.3338 2.4685 -5.5850 O.3 1 noname -0.3783 46 O3 0.2356 0.6430 1.6330 O.3 1 noname -0.3780 47 H1 6.9739 12.4540 0.2706 H 1 noname 0.1385 48 H2 5.2225 10.5710 0.9404 H 1 noname 0.1385 49 H3 8.2050 13.9379 0.0455 H 1 noname 0.0639 50 H4 8.0417 10.8360 -3.0492 H 1 noname 0.0639 51 H5 4.7141 8.3839 1.6632 H 1 noname 0.0639 52 H6 4.8677 9.5276 -2.6039 H 1 noname 0.0639 53 H7 9.8709 15.2330 -1.3320 H 1 noname 0.0639 54 H8 9.7164 12.0764 -4.4364 H 1 noname 0.0639 55 H9 3.6668 6.1967 1.0148 H 1 noname 0.0630 56 H10 3.8442 7.3644 -3.2321 H 1 noname 0.0630 57 H11 11.2460 14.1913 -5.7668 H 1 noname 0.0448 58 H12 9.5093 14.7471 -5.2776 H 1 noname 0.0448 59 H13 12.1405 14.4767 -2.2179 H 1 noname 0.0448 60 H14 12.8707 14.4960 -3.9588 H 1 noname 0.0448 61 H15 11.7891 16.2784 -6.2304 H 1 noname 0.0444 62 H16 10.0456 16.8312 -5.7626 H 1 noname 0.0444 63 H17 11.6846 16.7196 -2.2926 H 1 noname 0.0444 64 H18 13.2810 16.6562 -3.2984 H 1 noname 0.0444 65 H19 12.7287 18.7108 -3.9351 H 1 noname 0.0461 66 H20 1.7437 5.1285 -5.8365 H 1 noname 0.0493 67 H21 2.6546 2.5396 -5.9633 H 1 noname 0.0459 68 H22 2.6798 1.8965 -4.1884 H 1 noname 0.0459 69 H23 0.0045 3.8980 0.6240 H 1 noname 0.0496 70 H24 2.1016 0.7079 -1.2083 H 1 noname 0.0496 71 H25 10.8956 19.7692 -5.0128 H 1 noname 0.0246 72 H26 12.1310 19.7409 -6.2939 H 1 noname 0.0246 73 H27 10.8210 18.5358 -6.2939 H 1 noname 0.0246 74 H28 14.2882 17.2746 -5.0064 H 1 noname 0.0246 75 H29 13.1366 16.8341 -6.2901 H 1 noname 0.0246 76 H30 13.8964 18.4438 -6.2901 H 1 noname 0.0246 77 H31 -1.0508 4.3055 -6.0845 H 1 noname 0.0582 78 H32 0.3565 3.6010 -7.1273 H 1 noname 0.0582 79 H33 0.1630 5.5263 -3.5043 H 1 noname 0.0247 80 H34 0.3709 6.6554 -4.8645 H 1 noname 0.0247 81 H35 -0.9848 5.5021 -4.8645 H 1 noname 0.0247 82 H36 0.9720 1.0257 -6.1609 H 1 noname 0.0580 83 H37 0.5482 1.1446 -4.3250 H 1 noname 0.0580 84 H38 0.8931 2.4273 2.3956 H 1 noname 0.0583 85 H39 -0.9706 2.2000 2.1971 H 1 noname 0.0583 86 H40 -1.7400 1.8218 -0.0655 H 1 noname 0.0284 87 H41 -1.0620 2.9839 -1.3899 H 1 noname 0.0284 88 H42 1.0502 -0.8245 0.4585 H 1 noname 0.0583 89 H43 2.2332 0.4262 1.2334 H 1 noname 0.0583 90 H44 0.0087 1.2694 -2.3313 H 1 noname 0.0284 91 H45 -0.6334 0.1162 -0.9815 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 34 42 1 46 35 43 1 47 35 44 1 48 38 45 1 49 40 45 1 50 41 46 1 51 42 44 1 52 43 46 1 53 3 47 1 54 4 48 1 55 7 49 1 56 8 50 1 57 9 51 1 58 10 52 1 59 11 53 1 60 12 54 1 61 13 55 1 62 14 56 1 63 19 57 1 64 19 58 1 65 20 59 1 66 20 60 1 67 23 61 1 68 23 62 1 69 24 63 1 70 24 64 1 71 31 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 34 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 36 73 1 80 37 74 1 81 37 75 1 82 37 76 1 83 38 77 1 84 38 78 1 85 39 79 1 86 39 80 1 87 39 81 1 88 40 82 1 89 40 83 1 90 41 84 1 91 41 85 1 92 42 86 1 93 42 87 1 94 43 88 1 95 43 89 1 96 44 90 1 97 44 91 1 @SUBSTRUCTURE 1 noname 1