@MOLECULE 174380 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 4.9819 3.4091 -1.1090 O.3 1 noname -0.3783 2 C1 3.9542 3.7343 -0.1262 C.3 1 noname 0.0625 3 C2 4.5756 2.6442 -2.2975 C.3 1 noname 0.0600 4 C3 3.2017 2.4474 0.3381 C.3 1 noname 0.0380 5 C4 3.4598 1.5865 -2.0279 C.3 1 noname 0.0299 6 N1 3.4583 1.3300 -0.6054 N.3 1 noname -0.0528 7 C5 3.5819 2.2766 1.8285 C.3 1 noname -0.0468 8 C6 3.7425 0.0457 -0.2384 C.2 1 noname 0.0954 9 N2 4.8136 -0.6370 -0.7485 N.2 1 noname -0.2300 10 N3 2.9655 -0.5586 0.6870 N.2 1 noname -0.2366 11 C7 5.1534 -1.8672 -0.2968 C.2 1 noname 0.0514 12 C8 3.2053 -1.7961 1.1700 C.2 1 noname 0.0567 13 N4 6.2735 -2.5011 -0.7884 N.2 1 noname -0.2041 14 C9 4.3598 -2.5008 0.7159 C.2 1 noname -0.0114 15 N5 2.2287 -2.2849 2.0214 N.3 1 noname -0.0852 16 C10 6.6797 -3.7364 -0.3557 C.2 1 noname 0.0301 17 C11 4.7705 -3.7854 1.1644 C.2 1 noname -0.0134 18 C12 2.3628 -2.2724 3.4800 C.3 1 noname 0.0365 19 C13 0.9752 -2.7273 1.4190 C.3 1 noname 0.0284 20 C14 7.8201 -4.3228 -0.8922 C.2 1 noname -0.0390 21 C15 5.9331 -4.4145 0.6411 C.2 1 noname -0.0099 22 C16 1.0524 -1.8640 4.2191 C.3 1 noname 0.0625 23 C17 3.4919 -1.3206 3.8802 C.3 1 noname -0.0469 24 C18 -0.2095 -1.8833 1.9636 C.3 1 noname 0.0599 25 C19 8.8636 -3.5249 -1.3468 C.2 1 noname -0.0117 26 C20 7.9169 -5.7070 -0.9742 C.2 1 noname -0.0226 27 O2 -0.0175 -1.3881 3.3415 O.3 1 noname -0.3783 28 C21 10.0039 -4.1113 -1.8834 C.2 1 noname -0.0069 29 C22 9.0572 -6.2933 -1.5108 C.2 1 noname -0.0205 30 C23 10.1007 -5.4955 -1.9654 C.2 1 noname 0.0198 31 C24 11.1000 -3.2733 -2.3609 C.3 1 noname 0.0708 32 O3 11.2083 -6.0650 -2.4865 O.3 1 noname -0.2823 33 O4 12.2806 -3.5783 -1.6333 O.3 1 noname -0.3914 34 H1 4.4948 4.1301 0.7336 H 1 noname 0.0582 35 H2 3.2389 4.3628 -0.6567 H 1 noname 0.0582 36 H3 4.1504 3.3884 -2.9708 H 1 noname 0.0580 37 H4 5.4701 2.0936 -2.5887 H 1 noname 0.0580 38 H5 2.1136 2.4483 0.2734 H 1 noname 0.0493 39 H6 2.4932 2.0369 -2.2539 H 1 noname 0.0459 40 H7 3.7486 0.6490 -2.5029 H 1 noname 0.0459 41 H8 3.6431 1.2151 2.0685 H 1 noname 0.0247 42 H9 4.5475 2.7472 2.0134 H 1 noname 0.0247 43 H10 2.8228 2.7472 2.4533 H 1 noname 0.0247 44 H11 4.1820 -4.2986 1.9250 H 1 noname 0.0632 45 H12 2.6049 -3.3066 3.7250 H 1 noname 0.0492 46 H13 1.0722 -2.5140 0.3544 H 1 noname 0.0459 47 H14 0.8347 -3.7534 1.7586 H 1 noname 0.0459 48 H15 6.2456 -5.3963 0.9968 H 1 noname 0.0645 49 H16 0.6492 -2.7694 4.6727 H 1 noname 0.0582 50 H17 1.2953 -1.0037 4.8427 H 1 noname 0.0582 51 H18 3.5545 -1.2678 4.9671 H 1 noname 0.0247 52 H19 4.4364 -1.6884 3.4792 H 1 noname 0.0247 53 H20 3.2891 -0.3275 3.4792 H 1 noname 0.0247 54 H21 -0.2620 -0.9840 1.3499 H 1 noname 0.0580 55 H22 -1.0682 -2.5517 2.0257 H 1 noname 0.0580 56 H23 8.7877 -2.4395 -1.2826 H 1 noname 0.0634 57 H24 7.0986 -6.3326 -0.6177 H 1 noname 0.0630 58 H25 9.1331 -7.3788 -1.5750 H 1 noname 0.0650 59 H26 11.2964 -3.5562 -3.3951 H 1 noname 0.0615 60 H27 10.8481 -2.2414 -2.1166 H 1 noname 0.0615 61 H28 11.7815 -6.3598 -1.7751 H 1 noname 0.2182 62 H29 12.0977 -3.5310 -0.6920 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 7 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 26 57 1 62 29 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1