@MOLECULE 50315083 90 95 1 SMALL USER_CHARGES @ATOM 1 O1 -7.5122 -3.1972 2.1500 O.2 1 noname -0.2544 2 C1 -7.3759 -4.4363 2.2427 C.2 1 noname 0.1197 3 N1 -8.5091 -5.1138 2.7489 N.3 1 noname -0.1327 4 N2 -6.1487 -4.9066 1.8347 N.3 1 noname -0.1234 5 C2 -9.5833 -4.3898 3.1993 C.2 1 noname -0.0527 6 C3 -5.1649 -4.0145 1.5831 C.2 1 noname -0.0025 7 C4 -10.7074 -5.1581 3.6559 C.2 1 noname -0.0357 8 C5 -9.5807 -2.9376 3.1967 C.2 1 noname -0.0357 9 C6 -4.9237 -2.7306 2.2104 C.2 1 noname -0.0216 10 C7 -4.3739 -4.5425 0.5392 C.2 1 noname -0.0216 11 C8 -11.8417 -4.4304 4.1387 C.2 1 noname -0.0586 12 C9 -10.6884 -2.2455 3.6333 C.2 1 noname -0.0586 13 C10 -3.8256 -1.9593 1.7524 C.2 1 noname -0.0110 14 C11 -3.2922 -3.7729 0.0877 C.2 1 noname -0.0110 15 C12 -11.8216 -2.9757 4.1264 C.2 1 noname -0.0309 16 C13 -3.0129 -2.4954 0.7038 C.2 1 noname -0.0178 17 N3 -12.8711 -2.1681 4.5504 N.3 1 noname -0.1358 18 C14 -1.8828 -1.7620 0.2725 C.2 1 noname 0.0803 19 C15 -14.1607 -2.3017 3.8943 C.3 1 noname 0.0046 20 C16 -12.6924 -1.0769 5.5064 C.3 1 noname 0.0046 21 N4 -1.1223 -2.3170 -0.6949 N.2 1 noname -0.2421 22 N5 -1.4935 -0.5407 0.7561 N.2 1 noname -0.2421 23 C17 -14.9443 -0.9470 3.6388 C.3 1 noname -0.0242 24 C18 -12.8778 0.2923 4.7594 C.3 1 noname -0.0242 25 C19 -0.0192 -1.7393 -1.1956 C.2 1 noname 0.0972 26 C20 -0.3813 0.0873 0.2685 C.2 1 noname 0.0972 27 C21 -14.1222 0.3898 3.8062 C.3 1 noname 0.0115 28 N6 0.3413 -0.5468 -0.6886 N.2 1 noname -0.2291 29 N7 0.6676 -2.3530 -2.1842 N.3 1 noname -0.0519 30 N8 0.0562 1.3177 0.6728 N.3 1 noname -0.0519 31 N9 -15.0107 1.4533 4.2721 N.3 1 noname -0.3062 32 C22 2.0975 -2.5668 -2.0154 C.3 1 noname 0.0380 33 C23 -0.0944 -2.9207 -3.2830 C.3 1 noname 0.0299 34 C24 0.3239 1.5523 2.0854 C.3 1 noname 0.0380 35 C25 0.4284 2.2732 -0.3612 C.3 1 noname 0.0299 36 C26 -16.0798 1.6576 3.2960 C.3 1 noname -0.0133 37 C27 -14.2491 2.6916 4.4272 C.3 1 noname -0.0133 38 C28 2.4956 -4.0028 -2.4788 C.3 1 noname 0.0625 39 C29 2.9561 -1.5287 -2.7565 C.3 1 noname -0.0468 40 C30 0.1889 -4.4528 -3.3160 C.3 1 noname 0.0600 41 C31 1.5924 2.4377 2.2979 C.3 1 noname 0.0625 42 C32 -0.8580 2.1754 2.8474 C.3 1 noname -0.0468 43 C33 1.9562 2.5322 -0.2207 C.3 1 noname 0.0600 44 O2 1.3297 -4.8796 -2.5018 O.3 1 noname -0.3783 45 O3 2.4884 2.4430 1.1420 O.3 1 noname -0.3783 46 H1 -8.5517 -6.1221 2.7890 H 1 noname 0.1385 47 H2 -5.9721 -5.8946 1.7212 H 1 noname 0.1385 48 H3 -10.6999 -6.2479 3.6369 H 1 noname 0.0639 49 H4 -8.7257 -2.3523 2.8585 H 1 noname 0.0639 50 H5 -5.5570 -2.3518 3.0126 H 1 noname 0.0639 51 H6 -4.5916 -5.5141 0.0956 H 1 noname 0.0639 52 H7 -12.7086 -4.9765 4.5106 H 1 noname 0.0639 53 H8 -10.6687 -1.1565 3.5900 H 1 noname 0.0639 54 H9 -3.6130 -0.9850 2.1924 H 1 noname 0.0630 55 H10 -2.6800 -4.1603 -0.7267 H 1 noname 0.0630 56 H11 -13.9113 -2.7178 2.9182 H 1 noname 0.0435 57 H12 -14.7501 -2.8857 4.6012 H 1 noname 0.0435 58 H13 -13.5034 -1.1819 6.2270 H 1 noname 0.0435 59 H14 -11.6563 -1.1438 5.8383 H 1 noname 0.0435 60 H15 -15.2314 -0.9745 2.5877 H 1 noname 0.0296 61 H16 -15.7112 -0.9079 4.4124 H 1 noname 0.0296 62 H17 -13.0557 1.0280 5.5437 H 1 noname 0.0296 63 H18 -12.0076 0.3877 4.1099 H 1 noname 0.0296 64 H19 -13.7555 0.6815 2.8220 H 1 noname 0.0467 65 H20 2.2328 -2.4231 -0.9434 H 1 noname 0.0493 66 H21 -1.1438 -2.7722 -3.0283 H 1 noname 0.0459 67 H22 0.3139 -2.4776 -4.1914 H 1 noname 0.0459 68 H23 0.4691 0.5308 2.4368 H 1 noname 0.0493 69 H24 0.2517 1.7736 -1.3137 H 1 noname 0.0459 70 H25 -0.0990 3.1972 -0.1243 H 1 noname 0.0459 71 H26 -17.0194 1.8372 3.8185 H 1 noname 0.0394 72 H27 -15.8414 2.5182 2.6709 H 1 noname 0.0394 73 H28 -16.1756 0.7698 2.6709 H 1 noname 0.0394 74 H29 -14.1170 2.9065 5.4876 H 1 noname 0.0394 75 H30 -13.2732 2.5795 3.9548 H 1 noname 0.0394 76 H31 -14.7894 3.5120 3.9548 H 1 noname 0.0394 77 H32 2.8262 -3.9366 -3.5153 H 1 noname 0.0582 78 H33 3.1571 -4.4238 -1.7216 H 1 noname 0.0582 79 H34 3.4748 -0.9017 -2.0312 H 1 noname 0.0247 80 H35 3.6870 -2.0415 -3.3818 H 1 noname 0.0247 81 H36 2.3154 -0.9070 -3.3818 H 1 noname 0.0247 82 H37 -0.6705 -4.9432 -2.8586 H 1 noname 0.0580 83 H38 0.4767 -4.6992 -4.3380 H 1 noname 0.0580 84 H39 1.2537 3.4695 2.3913 H 1 noname 0.0582 85 H40 2.1744 1.9806 3.0982 H 1 noname 0.0582 86 H41 -0.6868 2.0851 3.9201 H 1 noname 0.0247 87 H42 -0.9474 3.2286 2.5811 H 1 noname 0.0247 88 H43 -1.7774 1.6540 2.5811 H 1 noname 0.0247 89 H44 2.4598 1.7293 -0.7591 H 1 noname 0.0580 90 H45 2.1246 3.5701 -0.5077 H 1 noname 0.0580 @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 34 30 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 38 44 1 48 40 44 1 49 41 45 1 50 43 45 1 51 3 46 1 52 4 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 13 54 1 60 14 55 1 61 19 56 1 62 19 57 1 63 20 58 1 64 20 59 1 65 23 60 1 66 23 61 1 67 24 62 1 68 24 63 1 69 27 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 36 73 1 79 37 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 39 79 1 85 39 80 1 86 39 81 1 87 40 82 1 88 40 83 1 89 41 84 1 90 41 85 1 91 42 86 1 92 42 87 1 93 42 88 1 94 43 89 1 95 43 90 1 @SUBSTRUCTURE 1 noname 1