@MOLECULE 245507 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 1.8201 -1.0057 -4.2459 O.2 1 noname -0.2523 2 C1 0.9761 -0.2657 -3.6957 C.2 1 noname 0.1274 3 N1 0.9021 -0.0439 -2.3561 N.3 1 noname -0.1055 4 N2 0.0176 0.4190 -4.3509 N.3 1 noname -0.1114 5 C2 -0.1181 0.8367 -2.1679 C.2 1 noname 0.0283 6 C3 1.6995 -0.6339 -1.2949 C.3 1 noname 0.0284 7 C4 -0.6820 1.0816 -3.4253 C.2 1 noname 0.0312 8 C5 -0.6469 1.4852 -1.0252 C.2 1 noname 0.0151 9 C6 3.1339 -1.1287 -1.5660 C.3 1 noname -0.0099 10 C7 1.2771 -2.0557 -0.8820 C.3 1 noname -0.0099 11 C8 -1.8167 1.8990 -3.6034 C.2 1 noname 0.0256 12 C9 -1.8193 2.3032 -1.2270 C.2 1 noname 0.0406 13 C10 -0.0803 1.4191 0.2689 C.2 1 noname -0.0109 14 C11 2.6617 -2.5591 -1.2936 C.3 1 noname 0.0603 15 N3 -2.3420 2.4629 -2.4791 N.2 1 noname -0.2402 16 C12 -2.4600 2.9960 -0.1731 C.2 1 noname -0.0080 17 C13 -0.6539 2.1375 1.3612 C.2 1 noname -0.0326 18 O2 2.6218 -3.3494 -2.4744 O.3 1 noname -0.3812 19 C14 -1.8516 2.8925 1.1006 C.2 1 noname -0.0275 20 C15 -0.0256 2.1086 2.6857 C.2 1 noname -0.0208 21 C16 2.1774 -4.6592 -2.1526 C.3 1 noname 0.0359 22 C17 -0.5862 2.8381 3.7828 C.2 1 noname 0.0165 23 C18 1.1859 1.3712 2.9284 C.2 1 noname -0.0199 24 N4 0.0342 2.7855 4.9974 N.2 1 noname -0.2232 25 C19 1.8356 1.3263 4.1784 C.2 1 noname 0.0074 26 C20 1.1800 2.0568 5.2104 C.2 1 noname 0.0575 27 O3 1.7168 2.0694 6.4552 O.3 1 noname -0.2422 28 C21 1.1296 1.0002 7.2038 C.3 1 noname 0.0563 29 C22 1.8090 0.9907 8.5592 C.3 1 noname -0.0161 30 C23 1.1691 -0.0995 9.4308 C.3 1 noname 0.0004 31 N5 1.7721 -0.1558 10.7606 N.3 1 noname -0.3031 32 C24 1.2057 -1.2559 11.5140 C.3 1 noname -0.0017 33 C25 1.4686 0.9830 11.6337 C.3 1 noname -0.0017 34 C26 1.7831 -1.0325 12.8975 C.3 1 noname -0.0392 35 C27 1.8589 0.4932 13.0310 C.3 1 noname -0.0392 36 H1 -0.1456 0.4329 -5.3476 H 1 noname 0.1386 37 H2 1.5558 0.2542 -0.6795 H 1 noname 0.0478 38 H3 3.3988 -1.0012 -2.6156 H 1 noname 0.0309 39 H4 3.8170 -0.7910 -0.7866 H 1 noname 0.0309 40 H5 1.1450 -2.1250 0.1977 H 1 noname 0.0309 41 H6 0.5092 -2.4439 -1.5511 H 1 noname 0.0309 42 H7 -2.2717 2.0882 -4.5756 H 1 noname 0.0857 43 H8 0.8082 0.8076 0.4262 H 1 noname 0.0636 44 H9 3.2331 -3.2454 -0.6685 H 1 noname 0.0603 45 H10 -3.3691 3.5756 -0.3330 H 1 noname 0.0645 46 H11 -2.3306 3.4222 1.9241 H 1 noname 0.0629 47 H12 2.1386 -4.7738 -1.0694 H 1 noname 0.0529 48 H13 1.1835 -4.8186 -2.5707 H 1 noname 0.0529 49 H14 2.8691 -5.3905 -2.5707 H 1 noname 0.0529 50 H15 -1.4919 3.4378 3.6926 H 1 noname 0.0846 51 H16 1.6410 0.8101 2.1122 H 1 noname 0.0631 52 H17 2.7633 0.7753 4.3333 H 1 noname 0.0667 53 H18 0.0820 1.2645 7.3483 H 1 noname 0.0573 54 H19 1.3924 0.0793 6.6832 H 1 noname 0.0573 55 H20 2.8446 0.6972 8.3878 H 1 noname 0.0303 56 H21 1.5845 1.9487 9.0281 H 1 noname 0.0303 57 H22 0.1312 0.1890 9.5964 H 1 noname 0.0431 58 H23 1.4009 -1.0587 8.9679 H 1 noname 0.0431 59 H24 0.1266 -1.1076 11.5533 H 1 noname 0.0430 60 H25 1.6143 -2.1802 11.1055 H 1 noname 0.0430 61 H26 2.1384 1.7951 11.3508 H 1 noname 0.0430 62 H27 0.3892 1.1324 11.6071 H 1 noname 0.0430 63 H28 1.0573 -1.3998 13.6231 H 1 noname 0.0280 64 H29 2.8008 -1.4230 12.8991 H 1 noname 0.0280 65 H30 2.8990 0.7673 13.2076 H 1 noname 0.0280 66 H31 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 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 1 13 8 13 2 14 14 9 1 15 10 14 1 16 11 15 2 17 12 16 2 18 12 15 1 19 13 17 1 20 14 18 1 21 16 19 1 22 17 20 1 23 17 19 2 24 18 21 1 25 20 22 2 26 20 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 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 31 33 1 38 32 34 1 39 33 35 1 40 34 35 1 41 4 36 1 42 6 37 1 43 9 38 1 44 9 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 13 43 1 49 14 44 1 50 16 45 1 51 19 46 1 52 21 47 1 53 21 48 1 54 21 49 1 55 22 50 1 56 23 51 1 57 25 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1