@MOLECULE 178347 82 87 1 SMALL USER_CHARGES @ATOM 1 O1 8.4599 2.4116 -8.4502 O.2 1 noname -0.2881 2 C1 7.2576 2.7531 -8.4374 C.2 1 noname 0.0391 3 N1 6.2475 2.2069 -7.4875 N.3 1 noname -0.0584 4 C2 6.6767 3.7370 -9.3546 C.2 1 noname 0.0420 5 C3 5.4919 0.9357 -7.7013 C.3 1 noname 0.0200 6 C4 5.9208 3.0263 -6.2990 C.3 1 noname 0.0357 7 C5 5.9531 4.8696 -8.8928 C.2 1 noname 0.1076 8 C6 6.8887 3.5560 -10.7276 C.2 1 noname 0.0738 9 C7 3.9722 1.1012 -8.0968 C.3 1 noname -0.0241 10 C8 6.2845 -0.1650 -8.4855 C.3 1 noname -0.0241 11 C9 5.0766 4.2609 -6.6913 C.3 1 noname 0.0843 12 O2 5.7747 5.1885 -7.5539 O.3 1 noname -0.2253 13 N2 5.4955 5.7731 -9.8095 N.2 1 noname -0.2069 14 N3 6.4076 4.5067 -11.5645 N.2 1 noname -0.2357 15 C10 7.5667 2.4438 -11.2127 C.2 1 noname -0.0278 16 C11 3.4221 0.0847 -9.1426 C.3 1 noname -0.0006 17 C12 5.8620 -0.2254 -9.9814 C.3 1 noname -0.0006 18 C13 4.6177 4.9880 -5.4258 C.3 1 noname -0.0342 19 C14 3.8897 3.7318 -7.4990 C.3 1 noname -0.0342 20 C15 5.7264 5.6231 -11.1580 C.2 1 noname 0.1041 21 C16 7.7622 2.2908 -12.5804 C.2 1 noname -0.0201 22 C17 8.0493 1.4844 -10.3301 C.2 1 noname -0.0201 23 N4 4.3894 -0.3164 -10.2232 N.3 1 noname -0.3061 24 N5 5.3186 6.5305 -12.1057 N.3 1 noname -0.0527 25 C18 8.4402 1.1786 -13.0655 C.2 1 noname -0.0253 26 C19 8.7273 0.3722 -10.8152 C.2 1 noname -0.0253 27 C20 4.0547 0.3846 -11.4618 C.3 1 noname -0.0133 28 C21 4.0036 7.1666 -11.9607 C.3 1 noname 0.0325 29 C22 6.1915 6.7639 -13.2711 C.3 1 noname 0.0325 30 C23 8.9227 0.2192 -12.1829 C.2 1 noname -0.0065 31 C24 3.4405 7.6750 -13.3401 C.3 1 noname 0.0713 32 C25 5.3926 7.2869 -14.5168 C.3 1 noname 0.0713 33 N6 9.5763 -0.8530 -12.6505 N.3 1 noname -0.1350 34 O3 4.0071 6.8720 -14.4061 O.3 1 noname -0.3721 35 C26 3.9630 9.0780 -13.7074 C.3 1 noname -0.0229 36 C27 5.2651 8.8190 -14.4963 C.3 1 noname -0.0229 37 C28 9.5212 -2.0144 -11.9844 C.2 1 noname 0.0382 38 O4 10.1309 -3.0147 -12.4206 O.2 1 noname -0.2747 39 N7 8.8125 -2.1036 -10.8507 N.3 1 noname -0.0587 40 C29 8.7544 -3.3257 -10.1498 C.3 1 noname 0.0011 41 C30 7.3000 -3.7912 -10.0560 C.3 1 noname -0.0521 42 H1 5.4615 0.5779 -6.6722 H 1 noname 0.0473 43 H2 5.2948 2.3943 -5.6690 H 1 noname 0.0465 44 H3 6.8758 3.3943 -5.9239 H 1 noname 0.0465 45 H4 3.4086 0.9033 -7.1850 H 1 noname 0.0296 46 H5 3.8996 2.0747 -8.5818 H 1 noname 0.0296 47 H6 7.3298 0.1438 -8.4778 H 1 noname 0.0296 48 H7 5.9956 -1.1216 -8.0500 H 1 noname 0.0296 49 H8 3.2196 -0.8355 -8.5946 H 1 noname 0.0431 50 H9 2.6147 0.5955 -9.6673 H 1 noname 0.0431 51 H10 6.1573 0.7270 -10.4218 H 1 noname 0.0431 52 H11 6.2664 -1.1572 -10.3766 H 1 noname 0.0431 53 H12 4.3422 4.2564 -4.6661 H 1 noname 0.0260 54 H13 5.4286 5.6127 -5.0514 H 1 noname 0.0260 55 H14 3.7553 5.6127 -5.6582 H 1 noname 0.0260 56 H15 3.1124 3.3853 -6.8180 H 1 noname 0.0260 57 H16 3.4933 4.5295 -8.1272 H 1 noname 0.0260 58 H17 4.2180 2.9037 -8.1272 H 1 noname 0.0260 59 H18 7.3838 3.0431 -13.2725 H 1 noname 0.0630 60 H19 7.8960 1.6044 -9.2577 H 1 noname 0.0630 61 H20 8.5935 1.0586 -14.1380 H 1 noname 0.0639 62 H21 9.1057 -0.3801 -10.1231 H 1 noname 0.0639 63 H22 3.8429 -0.3430 -12.2453 H 1 noname 0.0394 64 H23 3.1766 1.0097 -11.2995 H 1 noname 0.0394 65 H24 4.8949 1.0097 -11.7639 H 1 noname 0.0394 66 H25 3.3443 6.3726 -11.6099 H 1 noname 0.0462 67 H26 4.1822 8.0423 -11.3366 H 1 noname 0.0462 68 H27 6.8684 7.5604 -12.9621 H 1 noname 0.0462 69 H28 6.5874 5.7816 -13.5287 H 1 noname 0.0462 70 H29 2.3528 7.6148 -13.3047 H 1 noname 0.0616 71 H30 5.8612 6.8971 -15.4204 H 1 noname 0.0616 72 H31 10.1106 -0.7858 -13.5050 H 1 noname 0.1384 73 H32 3.2446 9.5319 -14.3900 H 1 noname 0.0294 74 H33 4.2304 9.5860 -12.7808 H 1 noname 0.0294 75 H34 6.0962 9.2154 -13.9131 H 1 noname 0.0294 76 H35 5.1096 9.1548 -15.5216 H 1 noname 0.0294 77 H36 8.3349 -1.2722 -10.5331 H 1 noname 0.1323 78 H37 9.3003 -4.0388 -10.7676 H 1 noname 0.0430 79 H38 9.1038 -3.0976 -9.1428 H 1 noname 0.0430 80 H39 7.0147 -3.8826 -9.0080 H 1 noname 0.0243 81 H40 6.6533 -3.0638 -10.5466 H 1 noname 0.0243 82 H41 7.1960 -4.7590 -10.5466 H 1 noname 0.0243 @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 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 10 17 1 17 11 18 1 18 11 19 1 19 11 12 1 20 13 20 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 17 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 2 33 26 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 31 35 1 39 32 36 1 40 32 34 1 41 33 37 1 42 35 36 1 43 37 38 2 44 37 39 1 45 39 40 1 46 40 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 9 45 1 51 9 46 1 52 10 47 1 53 10 48 1 54 16 49 1 55 16 50 1 56 17 51 1 57 17 52 1 58 18 53 1 59 18 54 1 60 18 55 1 61 19 56 1 62 19 57 1 63 19 58 1 64 21 59 1 65 22 60 1 66 25 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 27 65 1 71 28 66 1 72 28 67 1 73 29 68 1 74 29 69 1 75 31 70 1 76 32 71 1 77 33 72 1 78 35 73 1 79 35 74 1 80 36 75 1 81 36 76 1 82 39 77 1 83 40 78 1 84 40 79 1 85 41 80 1 86 41 81 1 87 41 82 1 @SUBSTRUCTURE 1 noname 1