@MOLECULE 50343776 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.5605 -11.3823 1.9901 O.2 1 noname -0.2747 2 C1 4.0960 -10.3067 2.4258 C.2 1 noname 0.0382 3 N1 2.8481 -10.2640 2.9123 N.3 1 noname -0.1343 4 N2 4.8459 -9.1963 2.4063 N.3 1 noname -0.0587 5 C2 2.3502 -9.1109 3.3793 C.2 1 noname -0.0036 6 C3 5.8234 -9.0233 1.4050 C.3 1 noname 0.0011 7 C4 3.1986 -8.1651 3.9429 C.2 1 noname -0.0223 8 C5 0.9852 -8.8607 3.3001 C.2 1 noname -0.0223 9 C6 6.5317 -7.6827 1.6101 C.3 1 noname -0.0521 10 C7 2.6821 -6.9691 4.4274 C.2 1 noname -0.0121 11 C8 0.4686 -7.6646 3.7846 C.2 1 noname -0.0121 12 C9 1.3171 -6.7188 4.3482 C.2 1 noname -0.0185 13 C10 0.8006 -5.5227 4.8326 C.2 1 noname 0.0740 14 N3 -0.5400 -5.2492 4.7678 N.2 1 noname -0.2281 15 N4 1.6095 -4.5765 5.3908 N.2 1 noname -0.2407 16 C11 -1.1089 -4.0895 5.2304 C.2 1 noname 0.0584 17 C12 1.0911 -3.4192 5.8641 C.2 1 noname 0.0442 18 N5 -2.4492 -3.8678 5.0767 N.3 1 noname -0.0886 19 C13 -0.2533 -3.1315 5.8123 C.2 1 noname 0.0160 20 C14 1.7974 -2.3271 6.4838 C.3 1 noname 0.1105 21 C15 -3.2638 -3.5759 6.2623 C.3 1 noname 0.0310 22 C16 -2.9503 -3.8589 3.6996 C.3 1 noname 0.0310 23 C17 -0.5170 -1.8313 6.3858 C.3 1 noname 0.0781 24 O2 0.7732 -1.3636 6.8106 O.3 1 noname -0.3639 25 C18 2.4662 -2.8166 7.7699 C.3 1 noname 0.0050 26 C19 2.8677 -1.8155 5.5175 C.3 1 noname -0.0299 27 C20 -4.6440 -2.9384 5.8805 C.3 1 noname 0.0713 28 C21 -4.3854 -3.2324 3.6041 C.3 1 noname 0.0713 29 C22 1.3989 -3.3444 8.7308 C.3 1 noname 0.0463 30 O3 -4.5158 -2.2149 4.6277 O.3 1 noname -0.3721 31 C23 -5.6560 -4.0405 5.5272 C.3 1 noname -0.0229 32 C24 -5.4811 -4.2390 4.0060 C.3 1 noname -0.0229 33 O4 2.0196 -3.7987 9.9244 O.3 1 noname -0.3961 34 H1 2.2829 -11.1009 2.9270 H 1 noname 0.1384 35 H2 4.6788 -8.5085 3.1268 H 1 noname 0.1323 36 H3 6.5491 -9.8197 1.5697 H 1 noname 0.0430 37 H4 5.2703 -8.9753 0.4670 H 1 noname 0.0430 38 H5 4.2690 -8.3614 4.0050 H 1 noname 0.0639 39 H6 0.3199 -9.6023 2.8581 H 1 noname 0.0639 40 H7 6.6356 -7.4861 2.6772 H 1 noname 0.0243 41 H8 7.5190 -7.7192 1.1496 H 1 noname 0.0243 42 H9 5.9452 -6.8877 1.1496 H 1 noname 0.0243 43 H10 3.3474 -6.2274 4.8694 H 1 noname 0.0630 44 H11 -0.6017 -7.4683 3.7225 H 1 noname 0.0630 45 H12 -3.4660 -4.5476 6.7128 H 1 noname 0.0462 46 H13 -2.6992 -2.8255 6.8157 H 1 noname 0.0462 47 H14 -2.2699 -3.2034 3.1560 H 1 noname 0.0462 48 H15 -3.0325 -4.9098 3.4224 H 1 noname 0.0462 49 H16 -0.8624 -1.1751 5.5869 H 1 noname 0.0620 50 H17 -1.1289 -1.9744 7.2764 H 1 noname 0.0620 51 H18 3.0909 -3.6667 7.4958 H 1 noname 0.0323 52 H19 2.9126 -1.9428 8.2446 H 1 noname 0.0323 53 H20 3.7074 -1.4142 6.0849 H 1 noname 0.0264 54 H21 3.2128 -2.6370 4.8897 H 1 noname 0.0264 55 H22 2.4452 -1.0310 4.8897 H 1 noname 0.0264 56 H23 -4.9686 -2.2740 6.6812 H 1 noname 0.0616 57 H24 -4.5232 -2.8267 2.6019 H 1 noname 0.0616 58 H25 0.7703 -2.5060 9.0308 H 1 noname 0.0564 59 H26 0.9487 -4.2298 8.2820 H 1 noname 0.0564 60 H27 -5.3388 -4.9570 6.0246 H 1 noname 0.0294 61 H28 -6.6562 -3.6438 5.7017 H 1 noname 0.0294 62 H29 -6.4080 -3.9328 3.5210 H 1 noname 0.0294 63 H30 -5.0867 -5.2421 3.8438 H 1 noname 0.0294 64 H31 2.0259 -4.7586 9.9365 H 1 noname 0.2100 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 27 21 1 29 28 22 1 30 23 24 1 31 25 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 30 1 36 29 33 1 37 31 32 1 38 3 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1