@MOLECULE 178389 89 94 1 SMALL USER_CHARGES @ATOM 1 O1 0.5666 -6.4145 -0.1578 O.2 1 noname -0.2883 2 C1 1.6712 -5.8307 -0.1200 C.2 1 noname 0.0383 3 N1 1.9671 -4.6423 0.7048 N.3 1 noname -0.0608 4 C2 2.8724 -6.2363 -0.9001 C.2 1 noname 0.0422 5 C3 1.8007 -3.3738 -0.0371 C.3 1 noname 0.0353 6 C4 2.3658 -4.7097 2.0555 C.3 1 noname 0.0034 7 C5 3.2896 -5.3548 -1.9412 C.2 1 noname 0.1076 8 C6 3.6358 -7.4264 -0.6652 C.2 1 noname 0.0738 9 C7 2.8328 -3.1548 -1.1737 C.3 1 noname 0.0843 10 C8 3.8915 -4.7930 2.1334 C.3 1 noname -0.0519 11 O2 2.6966 -4.1404 -2.2220 O.3 1 noname -0.2253 12 N2 4.3212 -5.7093 -2.7524 N.2 1 noname -0.2067 13 N3 4.6439 -7.6462 -1.5480 N.2 1 noname -0.2354 14 C9 3.5350 -8.4261 0.3790 C.2 1 noname -0.0274 15 C10 2.6525 -1.7546 -1.7635 C.3 1 noname -0.0342 16 C11 4.2206 -3.3468 -0.5587 C.3 1 noname -0.0342 17 C12 5.0037 -6.8686 -2.5811 C.2 1 noname 0.1041 18 C13 4.4243 -9.5689 0.3958 C.2 1 noname -0.0200 19 C14 2.5667 -8.2648 1.4216 C.2 1 noname -0.0200 20 N4 6.0772 -7.2650 -3.3394 N.3 1 noname -0.0512 21 C15 4.3374 -10.5466 1.4185 C.2 1 noname -0.0248 22 C16 2.4601 -9.2143 2.4474 C.2 1 noname -0.0248 23 C17 7.2370 -6.4084 -3.6368 C.3 1 noname 0.0380 24 C18 6.0528 -8.6423 -3.8028 C.3 1 noname 0.0299 25 C19 3.3411 -10.3614 2.4184 C.2 1 noname -0.0064 26 C20 8.5750 -7.2201 -3.6285 C.3 1 noname 0.0625 27 C21 7.4895 -5.1884 -2.7206 C.3 1 noname -0.0468 28 C22 7.3134 -9.3708 -3.2488 C.3 1 noname 0.0600 29 N5 3.2838 -11.3769 3.3230 N.3 1 noname -0.1242 30 O3 8.4605 -8.5114 -2.9569 O.3 1 noname -0.3783 31 C23 2.0321 -11.7162 3.8557 C.2 1 noname 0.1206 32 O4 1.0276 -11.1862 3.3335 O.2 1 noname -0.2543 33 N6 1.8099 -12.5901 4.9132 N.3 1 noname -0.1244 34 C24 0.5533 -12.7570 5.3776 C.2 1 noname -0.0218 35 C25 0.5115 -13.7965 6.3212 C.2 1 noname 0.0190 36 C26 -0.6390 -12.0291 4.9984 C.2 1 noname -0.0182 37 N7 -0.7061 -14.0690 6.8422 N.2 1 noname -0.2577 38 C27 -1.8923 -12.3250 5.5522 C.2 1 noname -0.0260 39 C28 -1.8436 -13.3796 6.5027 C.2 1 noname 0.0251 40 N8 -2.8973 -13.7096 7.2222 N.3 1 noname -0.0984 41 C29 -3.7947 -14.7378 6.7706 C.3 1 noname 0.0173 42 C30 -2.8787 -13.2114 8.5686 C.3 1 noname 0.0173 43 C31 -4.3396 -15.6333 7.9365 C.3 1 noname 0.0112 44 C32 -2.7089 -14.4254 9.5301 C.3 1 noname 0.0112 45 N9 -3.5066 -15.6480 9.1787 N.3 1 noname -0.3037 46 C33 -4.3378 -16.0318 10.3184 C.3 1 noname -0.0132 47 H1 0.8244 -3.4570 -0.5145 H 1 noname 0.0465 48 H2 1.9812 -2.5936 0.7023 H 1 noname 0.0465 49 H3 2.0543 -3.7624 2.4958 H 1 noname 0.0433 50 H4 1.9547 -5.6466 2.4313 H 1 noname 0.0433 51 H5 4.2016 -4.8100 3.1783 H 1 noname 0.0243 52 H6 4.2314 -5.7029 1.6388 H 1 noname 0.0243 53 H7 4.3285 -3.9256 1.6388 H 1 noname 0.0243 54 H8 2.5591 -1.0292 -0.9554 H 1 noname 0.0260 55 H9 3.5177 -1.5049 -2.3777 H 1 noname 0.0260 56 H10 1.7523 -1.7323 -2.3777 H 1 noname 0.0260 57 H11 4.1410 -3.3358 0.5283 H 1 noname 0.0260 58 H12 4.6327 -4.3023 -0.8832 H 1 noname 0.0260 59 H13 4.8767 -2.5391 -0.8832 H 1 noname 0.0260 60 H14 5.1782 -9.6963 -0.3811 H 1 noname 0.0630 61 H15 1.8986 -7.4036 1.4346 H 1 noname 0.0630 62 H16 5.0088 -11.4052 1.4353 H 1 noname 0.0639 63 H17 1.7220 -9.0667 3.2358 H 1 noname 0.0639 64 H18 6.8946 -6.0520 -4.6083 H 1 noname 0.0493 65 H19 5.1718 -9.0936 -3.3464 H 1 noname 0.0459 66 H20 6.1392 -8.5921 -4.8882 H 1 noname 0.0459 67 H21 8.8096 -7.4677 -4.6637 H 1 noname 0.0582 68 H22 9.2901 -6.6590 -3.0268 H 1 noname 0.0582 69 H23 7.4254 -5.4980 -1.6774 H 1 noname 0.0247 70 H24 8.4820 -4.7840 -2.9193 H 1 noname 0.0247 71 H25 6.7389 -4.4233 -2.9193 H 1 noname 0.0247 72 H26 7.0355 -9.7844 -2.2794 H 1 noname 0.0580 73 H27 7.6678 -10.0300 -4.0413 H 1 noname 0.0580 74 H28 4.1322 -11.8571 3.5871 H 1 noname 0.1385 75 H29 2.5636 -13.1052 5.3452 H 1 noname 0.1385 76 H30 1.3856 -14.3667 6.6355 H 1 noname 0.0857 77 H31 -0.5910 -11.2243 4.2649 H 1 noname 0.0641 78 H32 -2.8031 -11.7943 5.2748 H 1 noname 0.0656 79 H33 -4.6402 -14.1929 6.3507 H 1 noname 0.0448 80 H34 -3.1806 -15.3696 6.1290 H 1 noname 0.0448 81 H35 -1.9873 -12.5882 8.6401 H 1 noname 0.0448 82 H36 -3.8636 -12.7751 8.7352 H 1 noname 0.0448 83 H37 -5.2865 -15.1918 8.2473 H 1 noname 0.0443 84 H38 -4.3101 -16.6611 7.5750 H 1 noname 0.0443 85 H39 -1.6687 -14.7390 9.4428 H 1 noname 0.0443 86 H40 -3.1027 -14.1060 10.4951 H 1 noname 0.0443 87 H41 -4.3854 -17.1188 10.3837 H 1 noname 0.0394 88 H42 -3.9048 -15.6314 11.2351 H 1 noname 0.0394 89 H43 -5.3430 -15.6314 10.1863 H 1 noname 0.0394 @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 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 40 41 1 46 40 42 1 47 41 43 1 48 42 44 1 49 43 45 1 50 44 45 1 51 45 46 1 52 5 47 1 53 5 48 1 54 6 49 1 55 6 50 1 56 10 51 1 57 10 52 1 58 10 53 1 59 15 54 1 60 15 55 1 61 15 56 1 62 16 57 1 63 16 58 1 64 16 59 1 65 18 60 1 66 19 61 1 67 21 62 1 68 22 63 1 69 23 64 1 70 24 65 1 71 24 66 1 72 26 67 1 73 26 68 1 74 27 69 1 75 27 70 1 76 27 71 1 77 28 72 1 78 28 73 1 79 29 74 1 80 33 75 1 81 35 76 1 82 36 77 1 83 38 78 1 84 41 79 1 85 41 80 1 86 42 81 1 87 42 82 1 88 43 83 1 89 43 84 1 90 44 85 1 91 44 86 1 92 46 87 1 93 46 88 1 94 46 89 1 @SUBSTRUCTURE 1 noname 1