@MOLECULE 50308142 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8811 2.2907 -13.4147 O.2 1 noname -0.2749 2 C1 -2.8728 1.8739 -12.2363 C.2 1 noname 0.0375 3 N1 -1.8747 2.2178 -11.4110 N.3 1 noname -0.1343 4 N2 -3.8620 1.0832 -11.7983 N.3 1 noname -0.0607 5 C2 -1.8658 1.7710 -10.1477 C.2 1 noname -0.0025 6 C3 -4.5260 0.2219 -12.6958 C.3 1 noname -0.0076 7 C4 -3.1214 1.5188 -9.5071 C.2 1 noname -0.0221 8 C5 -0.6017 1.5700 -9.5070 C.2 1 noname -0.0221 9 C6 -3.1057 1.0406 -8.1621 C.2 1 noname -0.0110 10 C7 -0.5983 1.0930 -8.1657 C.2 1 noname -0.0110 11 C8 -1.8420 0.8234 -7.4923 C.2 1 noname -0.0182 12 C9 -1.7952 0.3391 -6.1603 C.2 1 noname 0.0802 13 N3 -0.6288 0.1419 -5.4987 N.2 1 noname -0.2427 14 N4 -2.9372 0.0760 -5.4811 N.2 1 noname -0.2427 15 C10 -0.5681 -0.2944 -4.2148 C.2 1 noname 0.0970 16 C11 -2.9495 -0.3558 -4.1906 C.2 1 noname 0.0970 17 N5 -1.7444 -0.5598 -3.5659 N.2 1 noname -0.2297 18 N6 0.6796 -0.4377 -3.6685 N.3 1 noname -0.0538 19 N7 -4.1929 -0.5489 -3.6084 N.3 1 noname -0.0538 20 C12 1.0905 -1.7087 -3.1080 C.3 1 noname 0.0296 21 C13 1.6430 0.6275 -3.8518 C.3 1 noname 0.0296 22 C14 -4.5570 -1.8010 -2.9650 C.3 1 noname 0.0296 23 C15 -5.2189 0.4695 -3.7697 C.3 1 noname 0.0296 24 C16 2.4977 -2.1441 -3.6457 C.3 1 noname 0.0600 25 C17 2.7646 0.0982 -4.8025 C.3 1 noname 0.0600 26 C18 -5.9857 -2.3170 -3.3701 C.3 1 noname 0.0600 27 C19 -6.4075 -0.0986 -4.6067 C.3 1 noname 0.0600 28 O2 2.9468 -1.3579 -4.7965 O.3 1 noname -0.3786 29 O3 -6.6598 -1.5392 -4.4139 O.3 1 noname -0.3786 30 H1 -1.1291 2.8138 -11.7411 H 1 noname 0.1384 31 H2 -4.1008 1.1350 -10.8183 H 1 noname 0.1320 32 H3 -5.0964 -0.5181 -12.1344 H 1 noname 0.0397 33 H4 -5.2022 0.8023 -13.3234 H 1 noname 0.0397 34 H5 -3.7925 -0.2844 -13.3234 H 1 noname 0.0397 35 H6 -4.0636 1.6862 -10.0290 H 1 noname 0.0639 36 H7 0.3340 1.7750 -10.0270 H 1 noname 0.0639 37 H8 -4.0486 0.8434 -7.6520 H 1 noname 0.0630 38 H9 0.3525 0.9348 -7.6567 H 1 noname 0.0630 39 H10 1.1856 -1.5255 -2.0378 H 1 noname 0.0459 40 H11 0.3575 -2.4271 -3.4750 H 1 noname 0.0459 41 H12 1.1083 1.4279 -4.3633 H 1 noname 0.0459 42 H13 2.0807 0.8055 -2.8695 H 1 noname 0.0459 43 H14 -3.8312 -2.5216 -3.3421 H 1 noname 0.0459 44 H15 -4.5861 -1.5621 -1.9019 H 1 noname 0.0459 45 H16 -5.5853 0.6735 -2.7636 H 1 noname 0.0459 46 H17 -4.7500 1.2638 -4.3505 H 1 noname 0.0459 47 H18 3.2240 -1.9262 -2.8627 H 1 noname 0.0580 48 H19 2.3970 -3.1598 -4.0283 H 1 noname 0.0580 49 H20 2.4485 0.3263 -5.8204 H 1 noname 0.0580 50 H21 3.7090 0.4898 -4.4243 H 1 noname 0.0580 51 H22 -5.8515 -3.3019 -3.8173 H 1 noname 0.0580 52 H23 -6.6250 -2.1982 -2.4953 H 1 noname 0.0580 53 H24 -7.3110 0.3893 -4.2411 H 1 noname 0.0580 54 H25 -6.1253 -0.0076 -5.6556 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 17 1 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 28 1 31 26 29 1 32 27 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 @SUBSTRUCTURE 1 noname 1