@MOLECULE 111699 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 4.2270 -3.8188 4.2875 O.3 1 noname -0.3812 2 C1 2.8398 -3.5155 4.2828 C.3 1 noname 0.0597 3 C2 4.7710 -3.5668 3.0003 C.3 1 noname 0.0359 4 C3 2.1138 -4.4112 3.2254 C.3 1 noname -0.0134 5 C4 2.3067 -3.4908 5.7523 C.3 1 noname -0.0134 6 C5 0.6673 -4.8888 3.6051 C.3 1 noname 0.0070 7 C6 1.1750 -4.5193 6.0354 C.3 1 noname 0.0070 8 N1 0.2279 -4.5461 4.9458 N.3 1 noname -0.0899 9 C7 -1.0283 -4.0820 5.2205 C.2 1 noname 0.0563 10 N2 -1.1511 -2.7196 5.3415 N.2 1 noname -0.2405 11 C8 -2.1396 -4.9405 5.4823 C.2 1 noname 0.0226 12 C9 -2.3010 -2.1168 5.7518 C.2 1 noname 0.0409 13 C10 -2.0761 -6.2366 5.3537 C.1 1 noname -0.0112 14 C11 -3.3260 -4.2964 5.9136 C.2 1 noname 0.0318 15 N3 -3.3558 -2.9341 6.0350 N.2 1 noname -0.2612 16 C12 -2.0012 -7.4156 5.2242 C.1 1 noname -0.0263 17 C13 -4.5138 -5.0851 6.2277 C.3 1 noname 0.0469 18 C14 -1.9173 -8.6822 5.0839 C.2 1 noname -0.0250 19 C15 -4.4917 -5.4731 7.7075 C.3 1 noname -0.0597 20 C16 -0.7378 -9.2549 4.5269 C.2 1 noname 0.0133 21 C17 -3.0104 -9.5129 5.4887 C.2 1 noname -0.0239 22 N4 -0.6972 -10.6254 4.3971 N.2 1 noname -0.2618 23 C18 -2.9397 -10.9322 5.3419 C.2 1 noname -0.0301 24 C19 -1.7405 -11.4583 4.7802 C.2 1 noname 0.0185 25 N5 -1.6169 -12.7827 4.6183 N.3 1 noname -0.1129 26 C20 -0.5106 -13.2457 5.3597 C.3 1 noname -0.0101 27 H1 2.7283 -2.4937 3.9200 H 1 noname 0.0603 28 H2 4.9812 -4.5137 2.5030 H 1 noname 0.0529 29 H3 4.0550 -2.9967 2.4085 H 1 noname 0.0529 30 H4 5.6945 -2.9967 3.1014 H 1 noname 0.0529 31 H5 1.9888 -3.7765 2.3481 H 1 noname 0.0306 32 H6 2.7116 -5.3203 3.1596 H 1 noname 0.0306 33 H7 3.1450 -3.7955 6.3788 H 1 noname 0.0306 34 H8 1.8531 -2.5090 5.8885 H 1 noname 0.0306 35 H9 -0.0258 -4.3523 2.9572 H 1 noname 0.0436 36 H10 0.6812 -5.9787 3.6046 H 1 noname 0.0436 37 H11 1.6229 -5.5130 6.0492 H 1 noname 0.0436 38 H12 0.6094 -4.1645 6.8970 H 1 noname 0.0436 39 H13 -2.3734 -1.0336 5.8488 H 1 noname 0.1062 40 H14 -5.3640 -4.4205 6.0743 H 1 noname 0.0329 41 H15 -4.4271 -6.0025 5.6455 H 1 noname 0.0329 42 H16 -4.4904 -6.5593 7.7984 H 1 noname 0.0234 43 H17 -3.5947 -5.0682 8.1760 H 1 noname 0.0234 44 H18 -5.3744 -5.0682 8.2025 H 1 noname 0.0234 45 H19 0.1156 -8.6571 4.2068 H 1 noname 0.0853 46 H20 -3.9062 -9.0598 5.9132 H 1 noname 0.0637 47 H21 -3.7610 -11.5821 5.6439 H 1 noname 0.0656 48 H22 -2.2417 -13.3304 4.0440 H 1 noname 0.1292 49 H23 -0.7240 -13.1563 6.4249 H 1 noname 0.0396 50 H24 -0.3197 -14.2902 5.1137 H 1 noname 0.0396 51 H25 0.3673 -12.6482 5.1137 H 1 noname 0.0396 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 25 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 12 39 1 42 17 40 1 43 17 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 23 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1