@MOLECULE 178395 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1356 -1.9564 2.0736 O.2 1 noname -0.2882 2 C1 0.3207 -1.7537 0.9277 C.2 1 noname 0.0389 3 N1 0.3519 -2.7345 -0.1690 N.3 1 noname -0.0590 4 C2 0.9181 -0.4899 0.4499 C.2 1 noname 0.0422 5 C3 1.6131 -3.5062 -0.1935 C.3 1 noname 0.0355 6 C4 -0.6997 -2.9175 -1.0902 C.3 1 noname 0.0297 7 C5 2.3321 -0.5055 0.2311 C.2 1 noname 0.1076 8 C6 0.1719 0.7103 0.1852 C.2 1 noname 0.0739 9 C7 2.8672 -2.6806 -0.5856 C.3 1 noname 0.0843 10 C8 -0.4914 -1.9938 -2.2920 C.3 1 noname 0.0595 11 O2 3.1478 -1.6211 0.3549 O.3 1 noname -0.2253 12 N2 2.9584 0.6631 -0.0614 N.2 1 noname -0.2067 13 N3 0.9275 1.7794 -0.1339 N.2 1 noname -0.2354 14 C9 -1.2500 0.9853 0.2203 C.2 1 noname -0.0273 15 C10 4.0790 -3.6095 -0.6840 C.3 1 noname -0.0342 16 C11 2.5516 -2.0092 -1.9237 C.3 1 noname -0.0342 17 O3 -1.5505 -2.1780 -3.2198 O.3 1 noname -0.3832 18 C12 2.2735 1.8263 -0.2188 C.2 1 noname 0.1042 19 C13 -1.7842 2.3135 -0.0432 C.2 1 noname -0.0200 20 C14 -2.1368 -0.0969 0.5075 C.2 1 noname -0.0200 21 C15 -1.3571 -1.3207 -4.3352 C.3 1 noname 0.0356 22 N4 2.8390 3.0160 -0.5783 N.3 1 noname -0.0512 23 C16 -3.1798 2.5578 -0.0086 C.2 1 noname -0.0248 24 C17 -3.5252 0.1193 0.5345 C.2 1 noname -0.0248 25 C18 3.7542 3.1526 -1.7252 C.3 1 noname 0.0380 26 C19 2.4121 4.1855 0.1726 C.3 1 noname 0.0299 27 C20 -4.0320 1.4555 0.2870 C.2 1 noname -0.0064 28 C21 3.5103 4.4927 -2.5053 C.3 1 noname 0.0625 29 C22 3.7424 2.0453 -2.8024 C.3 1 noname -0.0468 30 C23 1.7019 5.1369 -0.8307 C.3 1 noname 0.0600 31 N5 -5.3501 1.7746 0.3577 N.3 1 noname -0.1234 32 O4 2.2945 5.2296 -2.1613 O.3 1 noname -0.3783 33 C24 -6.1698 1.0638 1.2365 C.2 1 noname 0.1272 34 O5 -5.6702 0.1569 1.9368 O.2 1 noname -0.2530 35 N6 -7.5227 1.3383 1.3520 N.3 1 noname -0.0875 36 C25 -8.3330 0.3920 1.8933 C.2 1 noname 0.1027 37 N7 -9.6072 0.7089 2.1027 N.2 1 noname -0.1239 38 C26 -8.0928 -0.9552 2.2239 C.2 1 noname 0.0775 39 O6 -10.2106 -0.4161 2.3287 O.3 1 noname -0.3086 40 C27 -9.3594 -1.4623 2.3894 C.2 1 noname 0.0970 41 H1 1.7615 -3.8275 0.8374 H 1 noname 0.0465 42 H2 1.4694 -4.2470 -0.9800 H 1 noname 0.0465 43 H3 -0.6066 -3.9478 -1.4335 H 1 noname 0.0459 44 H4 -1.6006 -2.5966 -0.5672 H 1 noname 0.0459 45 H5 -0.5834 -0.9641 -1.9464 H 1 noname 0.0579 46 H6 0.4106 -2.3154 -2.8127 H 1 noname 0.0579 47 H7 4.4192 -3.8703 0.3181 H 1 noname 0.0260 48 H8 3.7991 -4.5163 -1.2202 H 1 noname 0.0260 49 H9 4.8820 -3.1036 -1.2202 H 1 noname 0.0260 50 H10 2.3731 -2.7731 -2.6804 H 1 noname 0.0260 51 H11 1.6622 -1.3880 -1.8177 H 1 noname 0.0260 52 H12 3.3946 -1.3880 -2.2263 H 1 noname 0.0260 53 H13 -1.1213 3.1478 -0.2726 H 1 noname 0.0630 54 H14 -1.7507 -1.0963 0.7078 H 1 noname 0.0630 55 H15 -1.2017 -1.9206 -5.2319 H 1 noname 0.0529 56 H16 -2.2376 -0.6917 -4.4670 H 1 noname 0.0529 57 H17 -0.4837 -0.6917 -4.1629 H 1 noname 0.0529 58 H18 -3.5812 3.5527 -0.2015 H 1 noname 0.0639 59 H19 -4.1872 -0.7218 0.7405 H 1 noname 0.0639 60 H20 4.6839 3.0764 -1.1613 H 1 noname 0.0493 61 H21 1.6735 3.8317 0.8920 H 1 noname 0.0459 62 H22 3.3230 4.6720 0.5212 H 1 noname 0.0459 63 H23 4.3155 5.1710 -2.2227 H 1 noname 0.0582 64 H24 3.3658 4.2245 -3.5518 H 1 noname 0.0582 65 H25 3.7320 1.0683 -2.3191 H 1 noname 0.0247 66 H26 2.8535 2.1525 -3.4241 H 1 noname 0.0247 67 H27 4.6334 2.1336 -3.4241 H 1 noname 0.0247 68 H28 0.7125 4.7165 -1.0109 H 1 noname 0.0580 69 H29 1.8006 6.1445 -0.4268 H 1 noname 0.0580 70 H30 -5.7096 2.5171 -0.2250 H 1 noname 0.1385 71 H31 -7.9135 2.2176 1.0452 H 1 noname 0.1401 72 H32 -7.1451 -1.4836 2.3278 H 1 noname 0.0679 73 H33 -9.6383 -2.5050 2.5413 H 1 noname 0.0925 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 10 17 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 25 22 1 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 30 32 1 36 31 33 1 37 33 34 2 38 33 35 1 39 35 36 1 40 36 37 2 41 36 38 1 42 37 39 1 43 38 40 2 44 39 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 10 45 1 50 10 46 1 51 15 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 16 51 1 56 16 52 1 57 19 53 1 58 20 54 1 59 21 55 1 60 21 56 1 61 21 57 1 62 23 58 1 63 24 59 1 64 25 60 1 65 26 61 1 66 26 62 1 67 28 63 1 68 28 64 1 69 29 65 1 70 29 66 1 71 29 67 1 72 30 68 1 73 30 69 1 74 31 70 1 75 35 71 1 76 38 72 1 77 40 73 1 @SUBSTRUCTURE 1 noname 1