@MOLECULE 119346 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.5073 0.1174 0.1013 O.3 1 noname -0.3546 2 C1 1.8678 1.4083 -0.1272 C.2 1 noname 0.1318 3 C2 0.1574 0.1022 0.2062 C.2 1 noname 0.0270 4 N1 0.7836 2.2120 -0.1697 N.2 1 noname -0.2007 5 N2 3.1304 1.8271 -0.2887 N.3 1 noname -0.0643 6 C3 -0.2713 1.4182 0.0311 C.2 1 noname 0.0438 7 C4 -0.7002 -1.0014 0.4422 C.2 1 noname 0.0021 8 C5 -1.6468 1.7444 0.0682 C.2 1 noname 0.0106 9 C6 -2.0764 -0.6567 0.4700 C.2 1 noname -0.0267 10 C7 -2.6029 0.6852 0.2812 C.2 1 noname -0.0206 11 C8 -4.0450 0.9787 0.3004 C.2 1 noname -0.0313 12 C9 -4.9908 -0.0629 0.5900 C.2 1 noname -0.0074 13 C10 -4.5983 2.2983 0.0562 C.2 1 noname -0.0218 14 C11 -6.3753 0.1864 0.6427 C.2 1 noname -0.0144 15 C12 -5.9824 2.5964 0.0591 C.2 1 noname -0.0040 16 C13 -7.3646 -0.8038 0.8879 C.2 1 noname 0.0442 17 C14 -6.8611 1.5054 0.3397 C.2 1 noname 0.0537 18 N3 -8.6885 -0.4735 0.8350 N.2 1 noname -0.2417 19 N4 -7.0431 -2.1234 0.9525 N.3 1 noname -0.1013 20 N5 -8.2098 1.7280 0.2639 N.2 1 noname -0.2511 21 C15 -9.1365 0.7610 0.5135 C.2 1 noname 0.0496 22 C16 -7.4471 -2.9537 -0.1564 C.3 1 noname 0.0152 23 C17 -7.2391 -4.4762 0.1420 C.3 1 noname -0.0245 24 C18 -6.8610 -2.4221 -1.5302 C.3 1 noname -0.0245 25 C19 -6.7641 -5.3382 -1.0602 C.3 1 noname -0.0006 26 C20 -5.6085 -3.1961 -1.9938 C.3 1 noname -0.0006 27 N6 -5.8122 -4.6737 -2.0132 N.3 1 noname -0.3061 28 C21 -4.5149 -5.3453 -1.9537 C.3 1 noname -0.0133 29 H1 3.8816 1.1547 -0.3495 H 1 noname 0.1278 30 H2 3.3309 2.8151 -0.3495 H 1 noname 0.1278 31 H3 -0.3361 -2.0183 0.5885 H 1 noname 0.0651 32 H4 -1.9604 2.7800 -0.0634 H 1 noname 0.0652 33 H5 -2.7738 -1.4752 0.6478 H 1 noname 0.0630 34 H6 -4.6453 -1.0797 0.7765 H 1 noname 0.0637 35 H7 -3.9224 3.1295 -0.1448 H 1 noname 0.0629 36 H8 -6.3487 3.6031 -0.1423 H 1 noname 0.0645 37 H9 -6.5424 -2.4611 1.7621 H 1 noname 0.1299 38 H10 -10.2050 0.9688 0.4576 H 1 noname 0.1062 39 H11 -8.5271 -2.8090 -0.1864 H 1 noname 0.0469 40 H12 -6.4280 -4.5242 0.8685 H 1 noname 0.0295 41 H13 -8.2255 -4.8616 0.4002 H 1 noname 0.0295 42 H14 -7.6206 -2.6173 -2.2871 H 1 noname 0.0295 43 H15 -6.5222 -1.4022 -1.3483 H 1 noname 0.0295 44 H16 -6.1950 -6.1636 -0.6324 H 1 noname 0.0431 45 H17 -7.6543 -5.5408 -1.6557 H 1 noname 0.0431 46 H18 -5.4336 -2.9146 -3.0321 H 1 noname 0.0431 47 H19 -4.8371 -3.0203 -1.2440 H 1 noname 0.0431 48 H20 -4.2296 -5.4929 -0.9121 H 1 noname 0.0394 49 H21 -4.5831 -6.3121 -2.4524 H 1 noname 0.0394 50 H22 -3.7648 -4.7314 -2.4524 H 1 noname 0.0394 @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 2 18 14 17 1 19 15 17 1 20 16 18 1 21 16 19 1 22 17 20 2 23 18 21 2 24 19 22 1 25 20 21 1 26 22 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 27 28 1 33 5 29 1 34 5 30 1 35 7 31 1 36 8 32 1 37 9 33 1 38 12 34 1 39 13 35 1 40 15 36 1 41 19 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 28 48 1 53 28 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1