@MOLECULE 50308786 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 11.3143 0.5218 2.0446 O.2 1 noname -0.2544 2 C1 11.7568 1.6672 2.2786 C.2 1 noname 0.1202 3 N1 10.9101 2.6951 2.4272 N.3 1 noname -0.1235 4 N2 13.0778 1.8671 2.3809 N.3 1 noname -0.1232 5 C2 9.5890 2.4952 2.3249 C.2 1 noname -0.0032 6 C3 13.9245 0.8392 2.2324 C.2 1 noname -0.0051 7 C4 8.7713 3.5666 1.8424 C.2 1 noname -0.0218 8 C5 9.0596 1.2194 2.7031 C.2 1 noname -0.0218 9 C6 15.2948 1.0466 2.3385 C.2 1 noname -0.0197 10 C7 13.4324 -0.4345 1.9722 C.2 1 noname -0.0197 11 C8 7.3661 3.3557 1.7305 C.2 1 noname -0.0117 12 C9 7.6518 1.0206 2.5864 C.2 1 noname -0.0117 13 C10 16.1731 -0.0197 2.1844 C.2 1 noname -0.0096 14 C11 14.3107 -1.5008 1.8181 C.2 1 noname -0.0096 15 C12 6.7940 2.0832 2.0971 C.2 1 noname -0.0180 16 C13 15.6811 -1.2934 1.9242 C.2 1 noname -0.0108 17 C14 5.3827 1.9082 1.9619 C.2 1 noname 0.0790 18 C15 16.5593 -2.3597 1.7701 C.2 1 noname 0.0125 19 N3 4.8712 0.6867 2.2574 N.2 1 noname -0.2469 20 N4 4.4884 2.8779 1.5756 N.2 1 noname -0.2314 21 O2 16.1168 -3.5051 1.5361 O.2 1 noname -0.2955 22 N5 17.8804 -2.1598 1.8724 N.3 1 noname -0.0724 23 C16 3.5525 0.3839 2.2394 C.2 1 noname 0.0924 24 C17 3.1533 2.6192 1.5114 C.2 1 noname 0.1484 25 C18 18.7713 -3.2414 1.7161 C.3 1 noname -0.0057 26 C19 18.3795 -0.8678 2.1364 C.3 1 noname -0.0057 27 N6 3.2354 -0.8385 2.7148 N.3 1 noname -0.0765 28 C20 2.6512 1.3840 1.8466 C.2 1 noname 0.0329 29 N7 2.0991 3.3681 1.1794 N.3 1 noname 0.0746 30 C21 3.0737 -1.9729 1.8210 C.3 1 noname 0.0282 31 C22 3.3445 -1.0115 4.1508 C.3 1 noname 0.0282 32 N8 1.3209 1.4327 1.7330 N.2 1 noname -0.1448 33 N9 1.0351 2.6329 1.3252 N.2 1 noname -0.2137 34 C23 2.1323 4.7105 0.7493 C.3 1 noname -0.0043 35 C24 3.7244 -3.2894 2.3658 C.3 1 noname 0.0599 36 C25 4.5122 -1.9966 4.4405 C.3 1 noname 0.0599 37 C26 1.3240 5.5765 1.7176 C.3 1 noname -0.0473 38 O3 4.6272 -3.1097 3.5106 O.3 1 noname -0.3786 39 H1 11.2676 3.6206 2.6163 H 1 noname 0.1385 40 H2 13.4353 2.7926 2.5700 H 1 noname 0.1385 41 H3 9.2104 4.5251 1.5655 H 1 noname 0.0639 42 H4 9.7087 0.4237 3.0688 H 1 noname 0.0639 43 H5 15.6807 2.0453 2.5426 H 1 noname 0.0639 44 H6 12.3579 -0.5972 1.8889 H 1 noname 0.0639 45 H7 6.7319 4.1639 1.3662 H 1 noname 0.0630 46 H8 7.2314 0.0562 2.8713 H 1 noname 0.0630 47 H9 17.2477 0.1429 2.2677 H 1 noname 0.0631 48 H10 13.9249 -2.4996 1.6140 H 1 noname 0.0631 49 H11 19.0733 -3.6081 2.6971 H 1 noname 0.0399 50 H12 18.2777 -4.0420 1.1652 H 1 noname 0.0399 51 H13 19.6516 -2.9103 1.1652 H 1 noname 0.0399 52 H14 18.4388 -0.7143 3.2139 H 1 noname 0.0399 53 H15 19.3730 -0.7658 1.6997 H 1 noname 0.0399 54 H16 17.7126 -0.1244 1.6997 H 1 noname 0.0399 55 H17 1.9968 -2.1360 1.7789 H 1 noname 0.0459 56 H18 3.6178 -1.6903 0.9198 H 1 noname 0.0459 57 H19 3.6185 -0.0340 4.5476 H 1 noname 0.0459 58 H20 2.4145 -1.4858 4.4642 H 1 noname 0.0459 59 H21 3.1782 5.0097 0.8181 H 1 noname 0.0488 60 H22 1.6260 4.7169 -0.2159 H 1 noname 0.0488 61 H23 2.9133 -3.9038 2.7566 H 1 noname 0.0580 62 H24 4.3671 -3.6745 1.5742 H 1 noname 0.0580 63 H25 5.4380 -1.4375 4.3050 H 1 noname 0.0580 64 H26 4.2963 -2.4692 5.3987 H 1 noname 0.0580 65 H27 1.5758 5.3067 2.7432 H 1 noname 0.0247 66 H28 1.5607 6.6271 1.5497 H 1 noname 0.0247 67 H29 0.2595 5.4125 1.5497 H 1 noname 0.0247 @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 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 27 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 33 2 40 34 37 1 41 35 38 1 42 36 38 1 43 3 39 1 44 4 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 26 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1