@MOLECULE 111725 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9078 -2.0947 -4.5054 O.2 1 noname -0.2812 2 C1 -0.0172 -1.6503 -3.7492 C.2 1 noname 0.0515 3 N1 -0.2197 -1.4386 -2.3040 N.3 1 noname -0.0543 4 C2 1.3429 -1.2866 -4.2237 C.2 1 noname 0.0646 5 C3 -1.4629 -0.6952 -1.9196 C.3 1 noname 0.0195 6 C4 0.3014 -2.5738 -1.4730 C.3 1 noname 0.0195 7 O2 1.7345 -1.3777 -5.5129 O.3 1 noname -0.3519 8 C5 2.4156 -0.8087 -3.4672 C.2 1 noname 0.0307 9 C6 -1.4800 -0.3859 -0.3860 C.3 1 noname 0.0179 10 C7 -0.0741 -2.4561 0.0264 C.3 1 noname 0.0179 11 C8 3.0256 -0.9797 -5.6032 C.2 1 noname 0.0532 12 C9 3.4779 -0.6213 -4.3386 C.2 1 noname 0.0025 13 N2 -0.4521 -1.1004 0.3520 N.3 1 noname -0.0883 14 C10 3.8151 -0.9342 -6.8305 C.3 1 noname 0.0462 15 C11 0.2393 -0.5144 1.3641 C.2 1 noname 0.0560 16 N3 1.4674 -0.0164 1.0292 N.2 1 noname -0.2412 17 C12 -0.2400 -0.5065 2.7081 C.2 1 noname 0.0213 18 C13 2.3222 0.4877 1.9668 C.2 1 noname 0.0407 19 C14 -1.4172 -0.9530 3.1170 C.1 1 noname -0.0116 20 C15 0.6668 0.0065 3.6467 C.2 1 noname 0.0305 21 N4 1.8918 0.4740 3.2662 N.2 1 noname -0.2626 22 C16 -2.4855 -1.3502 3.5139 C.1 1 noname -0.0264 23 C17 0.2937 0.0414 5.0578 C.3 1 noname 0.0410 24 C18 -3.6685 -1.7906 3.9450 C.2 1 noname -0.0258 25 C19 -4.6783 -2.1702 3.0063 C.2 1 noname 0.0130 26 C20 -3.9613 -1.8980 5.3459 C.2 1 noname -0.0243 27 N5 -5.8851 -2.6212 3.5093 N.2 1 noname -0.2633 28 C21 -5.2138 -2.3662 5.8431 C.2 1 noname -0.0315 29 C22 -6.1722 -2.7266 4.8549 C.2 1 noname 0.0173 30 N6 -7.3750 -3.1763 5.2379 N.3 1 noname -0.1209 31 H1 -1.4075 0.2605 -2.4409 H 1 noname 0.0449 32 H2 -2.2883 -1.3783 -2.1201 H 1 noname 0.0449 33 H3 -0.2026 -3.4633 -1.8510 H 1 noname 0.0449 34 H4 1.3873 -2.4976 -1.5287 H 1 noname 0.0449 35 H5 2.4224 -0.6173 -2.3942 H 1 noname 0.0652 36 H6 -1.2242 0.6666 -0.2637 H 1 noname 0.0448 37 H7 -2.4198 -0.7681 0.0124 H 1 noname 0.0448 38 H8 -0.9717 -3.0519 0.1921 H 1 noname 0.0448 39 H9 0.8251 -2.6514 0.6106 H 1 noname 0.0448 40 H10 4.4741 -0.2624 -4.0801 H 1 noname 0.0647 41 H11 4.0289 -1.9500 -7.1628 H 1 noname 0.0300 42 H12 3.2544 -0.4093 -7.6039 H 1 noname 0.0300 43 H13 4.7514 -0.4093 -6.6410 H 1 noname 0.0300 44 H14 3.3004 0.8818 1.6913 H 1 noname 0.1062 45 H15 0.1946 -0.9773 5.4327 H 1 noname 0.0296 46 H16 1.0644 0.5637 5.6246 H 1 noname 0.0296 47 H17 -0.6564 0.5637 5.1696 H 1 noname 0.0296 48 H18 -4.5309 -2.1168 1.9276 H 1 noname 0.0853 49 H19 -3.1958 -1.6103 6.0666 H 1 noname 0.0637 50 H20 -5.4250 -2.4435 6.9097 H 1 noname 0.0656 51 H21 -8.1346 -2.5265 5.3823 H 1 noname 0.1257 52 H22 -7.5220 -4.1651 5.3823 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 11 14 1 15 11 12 2 16 13 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 12 40 1 44 14 41 1 45 14 42 1 46 14 43 1 47 18 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1