@MOLECULE 101042999 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 6.7697 9.1855 -4.9343 O.3 1 noname -0.1912 2 O2 8.1424 7.2184 -6.4704 O.3 1 noname -0.3474 3 O3 6.5823 9.2038 -10.4957 O.2 1 noname -0.2660 4 O4 7.5852 8.0815 -3.1296 O.2 1 noname -0.2463 5 O5 5.8685 6.1168 -6.1123 O.2 1 noname -0.2860 6 O6 3.8807 4.5500 -0.9644 O.2 1 noname -0.2784 7 N1 6.0945 9.3530 -8.2083 N.3 1 noname -0.1143 8 N2 7.4811 8.0049 -7.3677 N.3 1 noname -0.1231 9 N3 5.3484 6.1925 -3.8902 N.3 1 noname 0.0708 10 N4 4.9557 3.9574 -3.1506 N.2 1 noname -0.1961 11 C1 5.6798 9.1933 -5.8396 C.3 1 noname 0.1382 12 C2 6.0814 8.4588 -7.1541 C.3 1 noname 0.1327 13 C3 4.5732 8.5315 -4.9444 C.3 1 noname 0.0103 14 C4 5.4021 10.5297 -6.4462 C.2 1 noname -0.0110 15 C5 5.2943 7.6797 -3.8323 C.3 1 noname 0.1131 16 C6 5.6249 10.5445 -7.8400 C.2 1 noname -0.0048 17 C7 7.6652 7.8020 -8.8187 C.3 1 noname 0.1082 18 C8 6.7121 8.8315 -9.3034 C.2 1 noname 0.1486 19 C9 6.6081 8.3524 -3.8772 C.2 1 noname 0.1537 20 C10 5.0074 11.7341 -5.8280 C.2 1 noname -0.0383 21 C11 5.4704 11.7009 -8.6295 C.2 1 noname -0.0288 22 C12 7.4016 6.3509 -9.2969 C.3 1 noname -0.0386 23 C13 4.8843 12.9195 -6.5953 C.2 1 noname -0.0559 24 C14 5.1234 12.9038 -7.9880 C.2 1 noname -0.0522 25 C15 4.9065 5.3181 -2.8771 C.2 1 noname 0.0587 26 C16 5.8563 5.5738 -5.0125 C.2 1 noname 0.0602 27 C17 6.1848 4.2250 -5.1281 C.2 1 noname 0.0292 28 C18 4.3495 5.5569 -1.5358 C.2 1 noname 0.1423 29 C19 5.5295 3.3789 -4.2350 C.2 1 noname 0.0394 30 C20 4.0098 6.6739 -0.6068 C.3 1 noname 0.0194 31 C21 7.0597 3.7058 -6.1132 C.2 1 noname -0.0054 32 C22 5.5330 1.9936 -4.5039 C.2 1 noname -0.0046 33 C23 4.7762 7.9517 -0.2607 C.3 1 noname -0.0554 34 C24 2.5159 6.9876 -0.7111 C.3 1 noname -0.0554 35 C25 7.1450 2.3205 -6.3035 C.2 1 noname -0.0429 36 C26 6.3433 1.4643 -5.5372 C.2 1 noname -0.0321 37 H1 5.2917 7.7651 -7.4613 H 1 noname 0.0706 38 H2 3.9527 7.8779 -5.5574 H 1 noname 0.0323 39 H3 4.0102 9.3260 -4.4544 H 1 noname 0.0323 40 H4 4.7812 7.9431 -2.9181 H 1 noname 0.0586 41 H5 8.6908 8.0953 -9.0518 H 1 noname 0.0587 42 H6 4.8090 11.7624 -4.8311 H 1 noname 0.0627 43 H7 5.6357 11.6794 -9.6446 H 1 noname 0.0639 44 H8 7.5591 6.2889 -10.3737 H 1 noname 0.0252 45 H9 6.3740 6.0724 -9.0633 H 1 noname 0.0252 46 H10 8.0865 5.6712 -8.7899 H 1 noname 0.0252 47 H11 9.0467 7.0353 -6.8007 H 1 noname 0.2378 48 H12 4.6282 13.8054 -6.1443 H 1 noname 0.0622 49 H13 5.0660 13.7733 -8.5342 H 1 noname 0.0623 50 H14 3.9902 6.1409 0.3438 H 1 noname 0.0381 51 H15 7.6369 4.3193 -6.6821 H 1 noname 0.0631 52 H16 4.9663 1.3625 -3.9461 H 1 noname 0.0645 53 H17 4.2067 8.5316 0.4656 H 1 noname 0.0238 54 H18 4.9223 8.5438 -1.1641 H 1 noname 0.0238 55 H19 5.7459 7.6903 0.1631 H 1 noname 0.0238 56 H20 2.2678 7.8036 -0.0324 H 1 noname 0.0238 57 H21 1.9392 6.1028 -0.4417 H 1 noname 0.0238 58 H22 2.2766 7.2799 -1.7335 H 1 noname 0.0238 59 H23 7.7827 1.9434 -7.0170 H 1 noname 0.0622 60 H24 6.3607 0.4577 -5.7243 H 1 noname 0.0623 @BOND 1 11 1 1 2 1 19 1 3 2 8 1 4 2 47 1 5 3 18 2 6 4 19 2 7 5 26 2 8 6 28 2 9 7 12 1 10 7 16 1 11 7 18 1 12 8 12 1 13 8 17 1 14 15 9 1 15 9 25 1 16 9 26 1 17 10 25 2 18 10 29 1 19 11 12 1 20 11 13 1 21 11 14 1 22 12 37 1 23 13 15 1 24 13 38 1 25 13 39 1 26 14 16 1 27 14 20 2 28 15 19 1 29 15 40 1 30 16 21 2 31 17 18 1 32 17 22 1 33 17 41 1 34 20 23 1 35 20 42 1 36 21 24 1 37 21 43 1 38 22 44 1 39 22 45 1 40 22 46 1 41 23 24 2 42 23 48 1 43 24 49 1 44 25 28 1 45 26 27 1 46 27 29 1 47 27 31 2 48 28 30 1 49 29 32 2 50 30 33 1 51 30 34 1 52 30 50 1 53 31 35 1 54 31 51 1 55 32 36 1 56 32 52 1 57 33 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 34 58 1 63 35 36 2 64 35 59 1 65 36 60 1 @SUBSTRUCTURE 1 noname 1