@MOLECULE 50303301 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 3.0081 4.5733 -9.7337 O.2 1 noname -0.2544 2 C1 1.7701 4.5726 -9.9067 C.2 1 noname 0.1200 3 N1 0.9564 4.1654 -8.9230 N.3 1 noname -0.1235 4 N2 1.2568 4.9790 -11.0758 N.3 1 noname -0.1264 5 C2 1.4698 3.7590 -7.7539 C.2 1 noname -0.0033 6 C3 2.0705 5.3862 -12.0595 C.2 1 noname -0.0206 7 C4 2.6681 4.2951 -7.2971 C.2 1 noname -0.0218 8 C5 0.8040 2.8012 -6.9979 C.2 1 noname -0.0218 9 C6 1.5380 5.8078 -13.2723 C.2 1 noname -0.0318 10 C7 3.4471 5.3870 -11.8671 C.2 1 noname -0.0318 11 C8 3.2006 3.8735 -6.0844 C.2 1 noname -0.0118 12 C9 1.3365 2.3796 -5.7851 C.2 1 noname -0.0118 13 C10 2.3821 6.2302 -14.2926 C.2 1 noname -0.0450 14 C11 4.2912 5.8094 -12.8875 C.2 1 noname -0.0450 15 C12 2.5348 2.9158 -5.3284 C.2 1 noname -0.0180 16 C13 3.7587 6.2310 -14.1003 C.2 1 noname -0.0472 17 C14 3.0673 2.4942 -4.1156 C.2 1 noname 0.0745 18 C15 4.6453 6.6747 -15.1720 C.3 1 noname 0.0228 19 N3 2.4265 1.5441 -3.3447 N.2 1 noname -0.2585 20 N4 4.2421 3.0042 -3.6440 N.2 1 noname -0.2430 21 N5 5.0089 5.5319 -16.0082 N.3 1 noname -0.3050 22 C16 2.8483 1.1163 -2.1014 C.2 1 noname 0.0576 23 C17 4.7560 2.5460 -2.4693 C.2 1 noname 0.1130 24 C18 5.8967 5.9761 -17.0814 C.3 1 noname -0.0133 25 C19 3.8002 4.9469 -16.5864 C.3 1 noname -0.0133 26 N6 1.9812 0.3739 -1.2952 N.3 1 noname -0.0865 27 C20 4.1237 1.5928 -1.6798 C.2 1 noname -0.0170 28 N7 5.8734 2.9201 -1.8344 N.3 1 noname 0.0463 29 C21 0.5388 0.6914 -1.3264 C.3 1 noname 0.0310 30 C22 2.5596 -0.6151 -0.3818 C.3 1 noname 0.0310 31 C23 4.9271 1.4276 -0.5467 C.2 1 noname 0.0332 32 N8 5.9650 2.2625 -0.7166 N.2 1 noname -0.2893 33 C24 6.8012 3.8732 -2.3023 C.3 1 noname -0.0146 34 C25 -0.2288 0.1224 -0.0777 C.3 1 noname 0.0713 35 C26 1.6180 -0.9240 0.8349 C.3 1 noname 0.0713 36 C27 6.4043 5.2618 -1.7974 C.3 1 noname -0.0473 37 O2 0.6837 0.1651 1.0463 O.3 1 noname -0.3721 38 C28 -0.5207 -1.3898 -0.2090 C.3 1 noname -0.0229 39 C29 0.6761 -2.0783 0.4845 C.3 1 noname -0.0229 40 H1 -0.0439 4.1648 -9.0628 H 1 noname 0.1385 41 H2 0.2565 4.9784 -11.2156 H 1 noname 0.1385 42 H3 3.1902 5.0461 -7.8899 H 1 noname 0.0639 43 H4 -0.1357 2.3808 -7.3561 H 1 noname 0.0639 44 H5 0.4585 5.8072 -13.4231 H 1 noname 0.0639 45 H6 3.8647 5.0564 -10.9161 H 1 noname 0.0639 46 H7 4.1403 4.2939 -5.7262 H 1 noname 0.0630 47 H8 0.8144 1.6286 -5.1923 H 1 noname 0.0630 48 H9 1.9645 6.5608 -15.2436 H 1 noname 0.0626 49 H10 5.3708 5.8101 -12.7366 H 1 noname 0.0626 50 H11 4.0658 7.3522 -15.7991 H 1 noname 0.0480 51 H12 5.5629 7.0222 -14.6972 H 1 noname 0.0480 52 H13 6.3164 5.1075 -17.5888 H 1 noname 0.0394 53 H14 5.3321 6.5761 -17.7951 H 1 noname 0.0394 54 H15 6.7036 6.5761 -16.6606 H 1 noname 0.0394 55 H16 3.1339 4.6246 -15.7862 H 1 noname 0.0394 56 H17 3.2950 5.6912 -17.2020 H 1 noname 0.0394 57 H18 4.0704 4.0890 -17.2020 H 1 noname 0.0394 58 H19 0.4887 1.7788 -1.2694 H 1 noname 0.0462 59 H20 0.1556 0.1735 -2.2056 H 1 noname 0.0462 60 H21 2.6402 -1.5280 -0.9720 H 1 noname 0.0462 61 H22 3.4578 -0.1403 0.0130 H 1 noname 0.0462 62 H23 4.7730 0.7706 0.3093 H 1 noname 0.0865 63 H24 7.7507 3.6023 -1.8406 H 1 noname 0.0487 64 H25 6.7009 3.8648 -3.3877 H 1 noname 0.0487 65 H26 -1.1326 0.7085 0.0891 H 1 noname 0.0616 66 H27 2.2299 -1.0836 1.7227 H 1 noname 0.0616 67 H28 6.4032 5.2655 -0.7074 H 1 noname 0.0247 68 H29 7.1191 5.9992 -2.1626 H 1 noname 0.0247 69 H30 5.4077 5.5101 -2.1626 H 1 noname 0.0247 70 H31 -1.4150 -1.6088 0.3744 H 1 noname 0.0294 71 H32 -0.4846 -1.6457 -1.2679 H 1 noname 0.0294 72 H33 1.1783 -2.7054 -0.2522 H 1 noname 0.0294 73 H34 0.3207 -2.5130 1.4187 H 1 noname 0.0294 @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 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 1 28 22 27 2 29 23 28 1 30 23 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 32 2 39 33 36 1 40 34 37 1 41 34 38 1 42 35 39 1 43 35 37 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 18 50 1 56 18 51 1 57 24 52 1 58 24 53 1 59 24 54 1 60 25 55 1 61 25 56 1 62 25 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 35 66 1 72 36 67 1 73 36 68 1 74 36 69 1 75 38 70 1 76 38 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1