@MOLECULE 50026612 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9557 9.1426 -4.6371 O.2 1 noname -0.2737 2 C1 -5.3214 10.3370 -4.6857 C.2 1 noname 0.1061 3 N1 -6.2862 10.9204 -3.8247 N.3 1 noname -0.1315 4 C2 -4.8076 11.3344 -5.6484 C.2 1 noname 0.0528 5 C3 -6.4652 12.1609 -4.2122 C.2 1 noname 0.0201 6 C4 -5.6187 12.4542 -5.3233 C.2 1 noname 0.0127 7 C5 -3.7269 11.0739 -6.4971 C.2 1 noname -0.0443 8 C6 -7.3502 13.0785 -3.5765 C.2 1 noname 0.0249 9 C7 -5.7152 13.7831 -5.8462 C.2 1 noname -0.0110 10 N2 -3.1287 9.8455 -6.3331 N.3 1 noname -0.0290 11 C8 -2.9674 11.9423 -7.3986 C.2 1 noname -0.0346 12 C9 -7.3808 14.3885 -4.1231 C.2 1 noname 0.0134 13 C10 -6.5770 14.7405 -5.2498 C.2 1 noname 0.0003 14 C11 -2.0747 9.6265 -5.4559 C.2 1 noname -0.0300 15 C12 -1.8658 11.5329 -8.2681 C.2 1 noname -0.0430 16 C13 -3.2433 13.3538 -7.4015 C.2 1 noname -0.0430 17 C14 -8.2089 15.3469 -3.5505 C.2 1 noname 0.0892 18 C15 -1.4016 8.3631 -5.4235 C.2 1 noname -0.0516 19 C16 -1.6404 10.7125 -4.6110 C.2 1 noname -0.0516 20 C17 -1.0954 12.4693 -9.0495 C.2 1 noname -0.0556 21 C18 -2.5303 14.3188 -8.1499 C.2 1 noname -0.0556 22 O2 -8.2451 16.5039 -4.0221 O.2 1 noname -0.2583 23 O3 -8.9742 15.0280 -2.4850 O.3 1 noname -0.2098 24 C19 -0.2940 8.1857 -4.5385 C.2 1 noname -0.0350 25 C20 -0.5568 10.5568 -3.7301 C.2 1 noname -0.0350 26 C21 -1.4473 13.8535 -8.9582 C.2 1 noname -0.0591 27 C22 -9.8202 16.0070 -1.9001 C.3 1 noname 0.0457 28 C23 0.0945 9.2777 -3.6781 C.2 1 noname -0.0454 29 N3 1.0457 9.0507 -2.7272 N.3 1 noname -0.1362 30 C24 0.7901 9.2414 -1.3278 C.2 1 noname 0.1392 31 C25 2.3236 8.6140 -3.1328 C.3 1 noname -0.0006 32 O4 -0.3303 9.0730 -0.7996 O.2 1 noname -0.2696 33 C26 2.0432 9.6754 -0.5476 C.3 1 noname 0.0731 34 N4 1.6293 10.6710 0.4717 N.3 1 noname -0.2923 35 C27 2.3804 10.4294 1.7410 C.3 1 noname 0.0116 36 C28 1.6121 12.0804 -0.0466 C.3 1 noname 0.0116 37 C29 3.0462 11.6282 2.5014 C.3 1 noname 0.0108 38 C30 2.8767 12.9490 0.2376 C.3 1 noname 0.0108 39 N5 3.3845 12.8163 1.6449 N.3 1 noname -0.3037 40 C31 4.8299 13.0352 1.6642 C.3 1 noname -0.0132 41 H1 -6.7776 10.5095 -3.0438 H 1 noname 0.1374 42 H2 -7.9667 12.7953 -2.7234 H 1 noname 0.0648 43 H3 -5.1219 14.0712 -6.7140 H 1 noname 0.0629 44 H4 -3.4781 9.0716 -6.8798 H 1 noname 0.1342 45 H5 -6.6218 15.7499 -5.6587 H 1 noname 0.0631 46 H6 -1.6059 10.4766 -8.3372 H 1 noname 0.0629 47 H7 -4.0620 13.7236 -6.7843 H 1 noname 0.0629 48 H8 -1.7287 7.5453 -6.0656 H 1 noname 0.0639 49 H9 -2.1454 11.6781 -4.6391 H 1 noname 0.0639 50 H10 -0.2747 12.1418 -9.6878 H 1 noname 0.0622 51 H11 -2.8031 15.3732 -8.1058 H 1 noname 0.0622 52 H12 0.2431 7.2374 -4.5200 H 1 noname 0.0640 53 H13 -0.2344 11.3947 -3.1120 H 1 noname 0.0640 54 H14 -0.8681 14.5816 -9.5261 H 1 noname 0.0622 55 H15 -9.7599 15.9372 -0.8140 H 1 noname 0.0536 56 H16 -9.5017 16.9996 -2.2186 H 1 noname 0.0536 57 H17 -10.8484 15.8357 -2.2186 H 1 noname 0.0536 58 H18 2.9326 8.4059 -2.2530 H 1 noname 0.0403 59 H19 2.2252 7.7071 -3.7294 H 1 noname 0.0403 60 H20 2.8008 9.3914 -3.7294 H 1 noname 0.0403 61 H21 2.4096 8.8069 -0.0003 H 1 noname 0.0527 62 H22 2.7004 10.1991 -1.2419 H 1 noname 0.0527 63 H23 1.6168 10.0438 2.4164 H 1 noname 0.0444 64 H24 3.2050 9.7889 1.4280 H 1 noname 0.0444 65 H25 1.5610 11.9703 -1.1298 H 1 noname 0.0444 66 H26 0.7933 12.5574 0.4920 H 1 noname 0.0444 67 H27 2.3010 11.9976 3.2059 H 1 noname 0.0443 68 H28 4.0077 11.2660 2.8652 H 1 noname 0.0443 69 H29 3.6743 12.5559 -0.3928 H 1 noname 0.0443 70 H30 2.5690 13.9902 0.1412 H 1 noname 0.0443 71 H31 5.1756 13.0876 2.6966 H 1 noname 0.0394 72 H32 5.3291 12.2107 1.1552 H 1 noname 0.0394 73 H33 5.0625 13.9706 1.1552 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 6 2 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 2 13 9 13 2 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 12 13 1 19 14 18 2 20 14 19 1 21 15 20 1 22 16 21 2 23 17 22 2 24 17 23 1 25 18 24 1 26 19 25 2 27 20 26 2 28 21 26 1 29 23 27 1 30 24 28 2 31 25 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 33 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 39 40 1 45 3 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 13 45 1 50 15 46 1 51 16 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 40 71 1 76 40 72 1 77 40 73 1 @SUBSTRUCTURE 1 noname 1