@MOLECULE 143011 56 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.4479 -0.1780 -0.2054 O.3 1 noname -0.3534 2 C1 1.9185 1.0979 -0.1274 C.2 1 noname 0.1319 3 C2 0.1116 -0.1182 -0.0390 C.2 1 noname 0.0331 4 N1 0.9160 1.9733 0.0849 N.2 1 noname -0.2002 5 N2 3.2091 1.4381 -0.2462 N.3 1 noname -0.0643 6 C3 -0.1936 1.2384 0.1426 C.2 1 noname 0.0475 7 C4 -0.8407 -1.1681 -0.0324 C.2 1 noname 0.0063 8 C5 -1.5215 1.6488 0.3460 C.2 1 noname 0.0236 9 C6 -2.1819 -0.7411 0.1717 C.2 1 noname -0.0132 10 C7 -2.5438 0.6433 0.3573 C.2 1 noname -0.0095 11 C8 -3.9221 1.0109 0.5331 C.2 1 noname 0.0234 12 N3 -4.8859 0.0361 0.3924 N.2 1 noname -0.2262 13 C9 -4.3427 2.3513 0.8021 C.2 1 noname -0.0039 14 C10 -6.2050 0.3016 0.4797 C.2 1 noname 0.0248 15 C11 -5.7014 2.6779 0.9282 C.2 1 noname -0.0025 16 C12 -6.6414 1.6377 0.7721 C.2 1 noname -0.0056 17 C13 -7.1716 -0.6711 0.1627 C.2 1 noname -0.0044 18 N4 -7.9559 1.9553 0.8670 N.2 1 noname -0.2393 19 C14 -8.5045 -0.2198 0.0581 C.2 1 noname 0.0154 20 C15 -8.9212 1.0602 0.5257 C.2 1 noname -0.0032 21 N5 -9.2845 -0.8651 -0.8481 N.3 1 noname -0.1215 22 C16 -9.1039 -0.7244 -2.2493 C.3 1 noname 0.0201 23 C17 -10.6607 -1.1833 -0.8411 C.3 1 noname 0.0201 24 C18 -10.6340 -0.5797 -2.2668 C.3 1 noname 0.0360 25 N6 -11.3366 -1.2828 -3.3629 N.3 1 noname -0.2949 26 C19 -12.8306 -1.1851 -3.1016 C.3 1 noname 0.0138 27 C20 -10.8687 -0.8522 -4.7586 C.3 1 noname 0.0112 28 C21 -13.7917 -1.0605 -4.3199 C.3 1 noname 0.0168 29 C22 -11.8026 0.1249 -5.5443 C.3 1 noname 0.0083 30 N7 -13.2508 -0.2595 -5.4791 N.3 1 noname -0.3116 31 C23 -14.1845 -2.4576 -4.8046 C.3 1 noname -0.0485 32 H1 3.9184 0.7205 -0.2910 H 1 noname 0.1278 33 H2 3.4726 2.4121 -0.2910 H 1 noname 0.1278 34 H3 -0.5653 -2.2135 -0.1722 H 1 noname 0.0651 35 H4 -1.7495 2.7051 0.4892 H 1 noname 0.0653 36 H5 -2.9613 -1.5030 0.1865 H 1 noname 0.0630 37 H6 -3.6063 3.1470 0.9143 H 1 noname 0.0646 38 H7 -6.0147 3.7003 1.1393 H 1 noname 0.0646 39 H8 -6.9030 -1.7159 0.0069 H 1 noname 0.0663 40 H9 -9.9672 1.3515 0.6214 H 1 noname 0.0856 41 H10 -8.5930 0.2087 -2.4870 H 1 noname 0.0451 42 H11 -8.7672 -1.6594 -2.6971 H 1 noname 0.0451 43 H12 -10.8121 -2.2627 -0.8443 H 1 noname 0.0451 44 H13 -11.2023 -0.5591 -0.1303 H 1 noname 0.0451 45 H14 -11.1493 0.3545 -2.4902 H 1 noname 0.0494 46 H15 -13.0841 -2.1350 -2.6308 H 1 noname 0.0446 47 H16 -12.9464 -0.2539 -2.5470 H 1 noname 0.0446 48 H17 -9.9459 -0.2989 -4.5844 H 1 noname 0.0443 49 H18 -10.8503 -1.7726 -5.3423 H 1 noname 0.0443 50 H19 -14.6618 -0.4952 -3.9861 H 1 noname 0.0475 51 H20 -11.7407 1.0903 -5.0421 H 1 noname 0.0441 52 H21 -11.5319 0.0398 -6.5968 H 1 noname 0.0441 53 H22 -13.8696 0.0247 -6.2251 H 1 noname 0.1225 54 H23 -14.3659 -3.1027 -3.9450 H 1 noname 0.0247 55 H24 -15.0905 -2.3917 -5.4071 H 1 noname 0.0247 56 H25 -13.3769 -2.8735 -5.4071 H 1 noname 0.0247 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 31 1 36 29 30 1 37 5 32 1 38 5 33 1 39 7 34 1 40 8 35 1 41 9 36 1 42 13 37 1 43 15 38 1 44 17 39 1 45 20 40 1 46 22 41 1 47 22 42 1 48 23 43 1 49 23 44 1 50 24 45 1 51 26 46 1 52 26 47 1 53 27 48 1 54 27 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 31 56 1 @SUBSTRUCTURE 1 noname 1