@MOLECULE 50315751 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 11.2111 -4.0320 0.0131 O.2 1 noname -0.2544 2 C1 11.2910 -5.2778 -0.0495 C.2 1 noname 0.1203 3 N1 12.5871 -5.8725 -0.0283 N.3 1 noname -0.1231 4 N2 10.0950 -6.0190 -0.1373 N.3 1 noname -0.1235 5 C2 13.7991 -5.2354 0.0951 C.2 1 noname -0.0014 6 C3 8.8798 -5.4377 -0.1080 C.2 1 noname -0.0039 7 C4 14.9408 -6.0957 0.0378 C.2 1 noname -0.0005 8 C5 13.9295 -3.8135 0.2711 C.2 1 noname -0.0005 9 C6 7.8604 -6.3880 0.2382 C.2 1 noname -0.0219 10 C7 8.5960 -4.0286 -0.3415 C.2 1 noname -0.0219 11 C8 16.2406 -5.5150 0.1579 C.2 1 noname 0.0047 12 C9 15.2236 -3.2619 0.3877 C.2 1 noname 0.0047 13 C10 6.5210 -5.9200 0.3708 C.2 1 noname -0.0124 14 C11 7.2558 -3.5891 -0.2018 C.2 1 noname -0.0124 15 N3 16.2955 -4.1355 0.3248 N.2 1 noname -0.2542 16 C12 6.2340 -4.5378 0.1559 C.2 1 noname -0.0181 17 C13 4.8782 -4.0883 0.3022 C.2 1 noname 0.0639 18 N4 4.6334 -2.7606 0.1201 N.2 1 noname -0.2679 19 N5 3.7902 -4.8846 0.5836 N.2 1 noname -0.2572 20 C14 3.4207 -2.1690 0.1587 C.2 1 noname 0.0414 21 C15 2.5262 -4.3537 0.6529 C.2 1 noname 0.0868 22 N6 3.3651 -0.8557 -0.1658 N.3 1 noname -0.0896 23 C16 2.3196 -2.9915 0.4382 C.2 1 noname -0.0393 24 N7 1.3076 -4.8914 0.8813 N.3 1 noname -0.0059 25 C17 3.3555 0.1576 0.8695 C.3 1 noname 0.0281 26 C18 3.4841 -0.5477 -1.5709 C.3 1 noname 0.0281 27 C19 0.9614 -2.7063 0.5288 C.2 1 noname -0.0288 28 C20 0.3613 -3.9230 0.8215 C.2 1 noname -0.1028 29 C21 0.9679 -6.2359 1.1805 C.3 1 noname -0.0410 30 C22 4.2448 1.3825 0.4767 C.3 1 noname 0.0599 31 C23 4.7607 0.3288 -1.7665 C.3 1 noname 0.0599 32 C24 1.0488 -7.1922 -0.0336 C.3 1 noname 0.0144 33 O2 5.2120 1.0418 -0.5675 O.3 1 noname -0.3786 34 N8 1.0247 -8.6230 0.3279 N.3 1 noname -0.3017 35 C25 0.5067 -9.3470 -0.8848 C.3 1 noname -0.0017 36 C26 2.3432 -9.0275 0.9495 C.3 1 noname -0.0017 37 C27 1.1273 -10.7468 -1.1337 C.3 1 noname -0.0403 38 C28 3.3411 -9.6807 -0.0329 C.3 1 noname -0.0403 39 C29 2.6654 -10.8251 -0.8457 C.3 1 noname -0.0509 40 H1 12.6558 -6.8767 -0.1115 H 1 noname 0.1385 41 H2 10.1098 -7.0250 -0.2262 H 1 noname 0.1385 42 H3 14.8228 -7.1712 -0.0946 H 1 noname 0.0655 43 H4 13.0573 -3.1612 0.3156 H 1 noname 0.0655 44 H5 8.0977 -7.4400 0.3966 H 1 noname 0.0639 45 H6 9.3732 -3.3154 -0.6160 H 1 noname 0.0639 46 H7 17.1575 -6.1033 0.1235 H 1 noname 0.0839 47 H8 15.3903 -2.1931 0.5223 H 1 noname 0.0839 48 H9 5.7226 -6.6136 0.6344 H 1 noname 0.0630 49 H10 7.0148 -2.5389 -0.3666 H 1 noname 0.0630 50 H11 2.3218 0.5001 0.9186 H 1 noname 0.0459 51 H12 3.8129 -0.3205 1.7357 H 1 noname 0.0459 52 H13 3.6434 -1.5031 -2.0710 H 1 noname 0.0459 53 H14 2.6112 0.0571 -1.8165 H 1 noname 0.0459 54 H15 0.4737 -1.7402 0.3987 H 1 noname 0.0644 55 H16 -0.7032 -4.0938 0.9819 H 1 noname 0.0792 56 H17 1.7295 -6.5495 1.8945 H 1 noname 0.0486 57 H18 -0.0771 -6.1839 1.4861 H 1 noname 0.0486 58 H19 3.5918 2.1290 0.0246 H 1 noname 0.0580 59 H20 4.8478 1.6413 1.3471 H 1 noname 0.0580 60 H21 5.5786 -0.3533 -1.9989 H 1 noname 0.0580 61 H22 4.4952 1.1202 -2.4674 H 1 noname 0.0580 62 H23 0.1416 -7.0353 -0.6171 H 1 noname 0.0447 63 H24 2.0254 -7.0354 -0.4916 H 1 noname 0.0447 64 H25 -0.5505 -9.5161 -0.6805 H 1 noname 0.0430 65 H26 0.8062 -8.7279 -1.7305 H 1 noname 0.0430 66 H27 2.8053 -8.0954 1.2747 H 1 noname 0.0430 67 H28 2.0922 -9.7956 1.6810 H 1 noname 0.0430 68 H29 0.6527 -11.4104 -0.4108 H 1 noname 0.0279 69 H30 1.0123 -10.9326 -2.2016 H 1 noname 0.0279 70 H31 3.6120 -8.9075 -0.7518 H 1 noname 0.0279 71 H32 4.1112 -10.1485 0.5805 H 1 noname 0.0279 72 H33 2.7880 -11.7122 -0.2243 H 1 noname 0.0267 73 H34 3.1357 -10.7785 -1.8279 H 1 noname 0.0267 @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 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 39 1 45 3 40 1 46 4 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 10 45 1 51 11 46 1 52 12 47 1 53 13 48 1 54 14 49 1 55 25 50 1 56 25 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1