@MOLECULE 245500 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.8201 -1.0057 -4.2459 O.2 1 noname -0.2510 2 C1 0.9761 -0.2657 -3.6957 C.2 1 noname 0.1303 3 N1 0.9021 -0.0439 -2.3561 N.3 1 noname -0.1045 4 N2 0.0176 0.4190 -4.3509 N.3 1 noname -0.1055 5 C2 -0.1181 0.8367 -2.1679 C.2 1 noname 0.0296 6 C3 1.6995 -0.6339 -1.2949 C.3 1 noname 0.0285 7 C4 -0.6820 1.0816 -3.4253 C.2 1 noname 0.0324 8 C5 -0.2039 0.4332 -5.7433 C.3 1 noname 0.0008 9 C6 -0.6469 1.4852 -1.0252 C.2 1 noname 0.0152 10 C7 3.1339 -1.1287 -1.5660 C.3 1 noname -0.0099 11 C8 1.2771 -2.0557 -0.8820 C.3 1 noname -0.0099 12 C9 -1.8167 1.8990 -3.6034 C.2 1 noname 0.0271 13 C10 -1.8193 2.3032 -1.2270 C.2 1 noname 0.0415 14 C11 -0.0803 1.4191 0.2689 C.2 1 noname -0.0108 15 C12 2.6617 -2.5591 -1.2936 C.3 1 noname 0.0603 16 N3 -2.3420 2.4629 -2.4791 N.2 1 noname -0.2398 17 C13 -2.4600 2.9960 -0.1731 C.2 1 noname -0.0078 18 C14 -0.6539 2.1375 1.3612 C.2 1 noname -0.0326 19 O2 2.6218 -3.3494 -2.4744 O.3 1 noname -0.3812 20 C15 -1.8516 2.8925 1.1006 C.2 1 noname -0.0274 21 C16 -0.0256 2.1086 2.6857 C.2 1 noname -0.0208 22 C17 2.1774 -4.6592 -2.1526 C.3 1 noname 0.0359 23 C18 -0.5862 2.8381 3.7828 C.2 1 noname 0.0165 24 C19 1.1859 1.3712 2.9284 C.2 1 noname -0.0199 25 N4 0.0342 2.7855 4.9974 N.2 1 noname -0.2232 26 C20 1.8356 1.3263 4.1784 C.2 1 noname 0.0074 27 C21 1.1800 2.0568 5.2104 C.2 1 noname 0.0575 28 O3 1.7168 2.0694 6.4552 O.3 1 noname -0.2422 29 C22 1.1296 1.0002 7.2038 C.3 1 noname 0.0563 30 C23 1.8090 0.9907 8.5592 C.3 1 noname -0.0161 31 C24 1.1691 -0.0995 9.4308 C.3 1 noname 0.0004 32 N5 1.7721 -0.1558 10.7606 N.3 1 noname -0.3031 33 C25 1.2057 -1.2559 11.5140 C.3 1 noname -0.0017 34 C26 1.4686 0.9830 11.6337 C.3 1 noname -0.0017 35 C27 1.7831 -1.0325 12.8975 C.3 1 noname -0.0392 36 C28 1.8589 0.4932 13.0310 C.3 1 noname -0.0392 37 H1 1.5558 0.2542 -0.6795 H 1 noname 0.0478 38 H2 -0.2626 -0.5907 -6.1124 H 1 noname 0.0404 39 H3 -1.1390 0.9507 -5.9572 H 1 noname 0.0404 40 H4 0.6188 0.9507 -6.2368 H 1 noname 0.0404 41 H5 3.3988 -1.0012 -2.6156 H 1 noname 0.0309 42 H6 3.8170 -0.7910 -0.7866 H 1 noname 0.0309 43 H7 1.1450 -2.1250 0.1977 H 1 noname 0.0309 44 H8 0.5092 -2.4439 -1.5511 H 1 noname 0.0309 45 H9 -2.2717 2.0882 -4.5756 H 1 noname 0.0857 46 H10 0.8082 0.8076 0.4262 H 1 noname 0.0636 47 H11 3.2331 -3.2454 -0.6685 H 1 noname 0.0603 48 H12 -3.3691 3.5756 -0.3330 H 1 noname 0.0645 49 H13 -2.3306 3.4222 1.9241 H 1 noname 0.0629 50 H14 2.1386 -4.7738 -1.0694 H 1 noname 0.0529 51 H15 1.1835 -4.8186 -2.5707 H 1 noname 0.0529 52 H16 2.8691 -5.3905 -2.5707 H 1 noname 0.0529 53 H17 -1.4919 3.4378 3.6926 H 1 noname 0.0846 54 H18 1.6410 0.8101 2.1122 H 1 noname 0.0631 55 H19 2.7633 0.7753 4.3333 H 1 noname 0.0667 56 H20 0.0820 1.2645 7.3483 H 1 noname 0.0573 57 H21 1.3924 0.0793 6.6832 H 1 noname 0.0573 58 H22 2.8446 0.6972 8.3878 H 1 noname 0.0303 59 H23 1.5845 1.9487 9.0281 H 1 noname 0.0303 60 H24 0.1312 0.1890 9.5964 H 1 noname 0.0431 61 H25 1.4009 -1.0587 8.9679 H 1 noname 0.0431 62 H26 0.1266 -1.1076 11.5533 H 1 noname 0.0430 63 H27 1.6143 -2.1802 11.1055 H 1 noname 0.0430 64 H28 2.1384 1.7951 11.3508 H 1 noname 0.0430 65 H29 0.3892 1.1324 11.6071 H 1 noname 0.0430 66 H30 1.0573 -1.3998 13.6231 H 1 noname 0.0280 67 H31 2.8008 -1.4230 12.8991 H 1 noname 0.0280 68 H32 2.8990 0.7673 13.2076 H 1 noname 0.0280 69 H33 1.0852 0.8116 13.7297 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 15 19 1 22 17 20 1 23 18 21 1 24 18 20 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 15 47 1 53 17 48 1 54 20 49 1 55 22 50 1 56 22 51 1 57 22 52 1 58 23 53 1 59 24 54 1 60 26 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1