@MOLECULE 50341038 43 47 1 SMALL USER_CHARGES @ATOM 1 N1 2.8447 -1.3453 1.2032 N.2 1 noname -0.2233 2 C1 3.1417 -0.4475 0.2108 C.2 1 noname 0.1040 3 C2 3.8357 -2.0900 1.7503 C.2 1 noname 0.0931 4 N2 4.4289 -0.2765 -0.2275 N.2 1 noname -0.2441 5 N3 2.1359 0.2425 -0.3781 N.3 1 noname -0.0012 6 N4 5.1054 -1.9144 1.2875 N.2 1 noname -0.2523 7 N5 3.5741 -2.9759 2.7210 N.3 1 noname -0.0767 8 C3 5.4259 -1.0224 0.3094 C.2 1 noname 0.0654 9 C4 0.9589 0.5749 0.1897 C.2 1 noname 0.0107 10 C5 2.0991 0.7608 -1.6213 C.2 1 noname -0.0681 11 C6 6.8043 -0.8734 -0.1481 C.3 1 noname 0.0700 12 N6 0.1750 1.2902 -0.6454 N.2 1 noname -0.2338 13 N7 0.6971 0.4948 1.5229 N.3 1 noname 0.0146 14 C7 0.8567 1.4188 -1.7761 C.2 1 noname 0.0066 15 C8 3.0194 0.6518 -2.7047 C.2 1 noname -0.0358 16 C9 0.5590 1.6351 2.2752 C.2 1 noname -0.0186 17 C10 0.4421 2.0116 -2.9981 C.2 1 noname -0.0099 18 C11 2.6154 1.2140 -3.9483 C.2 1 noname -0.0472 19 C12 0.2194 1.4930 3.6581 C.2 1 noname -0.0365 20 C13 0.7567 2.9385 1.6884 C.2 1 noname -0.0455 21 C14 1.3541 1.8764 -4.0871 C.2 1 noname -0.0437 22 C15 0.0826 2.7246 4.3522 C.2 1 noname -0.0913 23 C16 0.6049 4.1587 2.3522 C.2 1 noname -0.0408 24 N8 -0.2141 2.9728 5.6298 N.3 1 noname -0.0848 25 C17 0.2638 3.9677 3.6965 C.2 1 noname -0.0509 26 C18 -0.2278 4.3110 5.8006 C.2 1 noname -0.1133 27 C19 0.0665 4.9817 4.6120 C.2 1 noname -0.0435 28 H1 4.3201 -3.3098 3.3145 H 1 noname 0.1273 29 H2 2.6310 -3.3098 2.8592 H 1 noname 0.1273 30 H3 7.4675 -0.8018 0.7139 H 1 noname 0.0312 31 H4 7.0828 -1.7385 -0.7499 H 1 noname 0.0312 32 H5 6.8916 0.0312 -0.7499 H 1 noname 0.0312 33 H6 0.6051 -0.4134 1.9551 H 1 noname 0.1370 34 H7 3.9861 0.1618 -2.5877 H 1 noname 0.0643 35 H8 -0.5098 2.5341 -3.0935 H 1 noname 0.0645 36 H9 3.2819 1.1362 -4.8073 H 1 noname 0.0623 37 H10 0.0769 0.5270 4.1426 H 1 noname 0.0659 38 H11 1.0495 3.0081 0.6408 H 1 noname 0.0639 39 H12 1.0784 2.2923 -5.0561 H 1 noname 0.0623 40 H13 0.7357 5.1334 1.8822 H 1 noname 0.0630 41 H14 -0.3951 2.2756 6.3378 H 1 noname 0.1522 42 H15 -0.4451 4.7817 6.7595 H 1 noname 0.0789 43 H16 0.1283 6.0559 4.4378 H 1 noname 0.0642 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 8 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 12 14 1 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 16 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 2 32 7 28 1 33 7 29 1 34 11 30 1 35 11 31 1 36 11 32 1 37 13 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 19 37 1 42 20 38 1 43 21 39 1 44 23 40 1 45 24 41 1 46 26 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1