@MOLECULE 136391 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 2.5384 -4.5916 -3.0453 O.2 1 noname -0.2701 2 C1 2.0639 -5.6409 -2.5593 C.2 1 noname 0.0534 3 N1 2.2686 -6.9830 -3.0245 N.3 1 noname -0.0943 4 N2 1.1712 -5.7600 -1.3810 N.3 1 noname -0.0447 5 C2 3.5084 -7.4553 -3.4994 C.2 1 noname 0.0793 6 C3 0.9938 -7.6249 -2.8094 C.3 1 noname 0.0405 7 C4 0.5176 -7.0576 -1.4622 C.3 1 noname 0.0240 8 C5 1.6787 -5.4014 -0.0118 C.3 1 noname 0.0101 9 N3 4.4528 -6.5416 -3.9268 N.2 1 noname -0.1935 10 C6 3.8590 -8.8389 -3.5508 C.2 1 noname 0.0195 11 C7 0.8290 -9.1440 -2.6977 C.3 1 noname -0.0292 12 C8 2.8569 -6.1835 0.6638 C.3 1 noname -0.0256 13 C9 5.6878 -6.9233 -4.3857 C.2 1 noname 0.0183 14 C10 5.1354 -9.2271 -4.0309 C.2 1 noname -0.0355 15 C11 -0.6462 -9.4818 -2.4725 C.3 1 noname -0.0612 16 C12 1.6563 -9.6615 -1.5193 C.3 1 noname -0.0612 17 C13 3.0565 -5.8310 2.1918 C.3 1 noname -0.0363 18 C14 4.1533 -6.0835 -0.2110 C.3 1 noname -0.0363 19 N4 5.9944 -8.2378 -4.4298 N.3 1 noname -0.0607 20 C15 6.7787 -6.1780 -4.8323 C.2 1 noname 0.0610 21 C16 4.5127 -5.6115 2.6761 C.3 1 noname -0.0018 22 C17 5.1562 -5.0005 0.2396 C.3 1 noname -0.0018 23 N5 7.1912 -8.3844 -4.8905 N.2 1 noname -0.2973 24 C18 6.9107 -4.7440 -4.9136 C.2 1 noname -0.0277 25 C19 7.7168 -7.1688 -5.1590 C.2 1 noname 0.0443 26 N6 5.4837 -5.0441 1.6891 N.3 1 noname -0.3062 27 C20 8.1190 -4.1278 -5.4009 C.2 1 noname -0.0256 28 C21 5.8020 -3.9415 -4.4763 C.2 1 noname -0.0256 29 C22 5.9102 -3.7178 2.1325 C.3 1 noname -0.0133 30 C23 8.1895 -2.7141 -5.5171 C.2 1 noname -0.0241 31 C24 5.8592 -2.5352 -4.5813 C.2 1 noname -0.0241 32 C25 7.0338 -1.9446 -5.1455 C.2 1 noname -0.0118 33 C26 6.9575 -0.5695 -5.4776 C.2 1 noname -0.0332 34 N7 6.0727 0.3237 -4.9911 N.2 1 noname -0.2368 35 N8 7.6782 0.0276 -6.4451 N.3 1 noname -0.0439 36 C27 6.2135 1.4693 -5.6673 C.2 1 noname 0.0067 37 C28 7.2320 1.2797 -6.5920 C.2 1 noname -0.0813 38 H1 0.5106 -7.3886 -3.7575 H 1 noname 0.0493 39 H2 0.9239 -7.6725 -0.6591 H 1 noname 0.0452 40 H3 -0.5553 -6.8737 -1.5183 H 1 noname 0.0452 41 H4 2.0530 -4.3864 -0.1450 H 1 noname 0.0439 42 H5 0.8150 -5.5842 0.6276 H 1 noname 0.0439 43 H6 3.1511 -9.6001 -3.2229 H 1 noname 0.0670 44 H7 1.1729 -9.6168 -3.6177 H 1 noname 0.0314 45 H8 2.5852 -7.2389 0.6828 H 1 noname 0.0317 46 H9 5.4509 -10.2686 -4.0923 H 1 noname 0.0815 47 H10 -0.8491 -9.5282 -1.4026 H 1 noname 0.0234 48 H11 -1.2689 -8.7113 -2.9273 H 1 noname 0.0234 49 H12 -0.8716 -10.4464 -2.9273 H 1 noname 0.0234 50 H13 1.6530 -10.7515 -1.5239 H 1 noname 0.0234 51 H14 2.6810 -9.3008 -1.6086 H 1 noname 0.0234 52 H15 1.2242 -9.3008 -0.5859 H 1 noname 0.0234 53 H16 2.5675 -4.8675 2.3360 H 1 noname 0.0283 54 H17 2.7097 -6.7059 2.7416 H 1 noname 0.0283 55 H18 4.6754 -7.0315 -0.0814 H 1 noname 0.0283 56 H19 3.8221 -5.7748 -1.2025 H 1 noname 0.0283 57 H20 4.4543 -4.8581 3.4617 H 1 noname 0.0430 58 H21 4.9040 -6.6037 2.9005 H 1 noname 0.0430 59 H22 6.0953 -5.2168 -0.2697 H 1 noname 0.0430 60 H23 4.6633 -4.0400 0.0891 H 1 noname 0.0430 61 H24 8.7164 -7.0152 -5.5654 H 1 noname 0.0864 62 H25 8.9813 -4.7323 -5.6822 H 1 noname 0.0629 63 H26 4.9074 -4.4048 -4.0601 H 1 noname 0.0629 64 H27 5.9208 -3.6849 3.2220 H 1 noname 0.0394 65 H28 6.9112 -3.5124 1.7530 H 1 noname 0.0394 66 H29 5.2167 -2.9674 1.7530 H 1 noname 0.0394 67 H30 9.0997 -2.2359 -5.8792 H 1 noname 0.0630 68 H31 5.0235 -1.9253 -4.2380 H 1 noname 0.0630 69 H32 8.4291 -0.3938 -6.9731 H 1 noname 0.1537 70 H33 5.6219 2.3693 -5.4997 H 1 noname 0.0853 71 H34 7.6185 1.9972 -7.3158 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 17 1 18 12 18 1 19 13 19 1 20 13 20 2 21 14 19 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 26 1 29 23 25 2 30 24 27 2 31 24 28 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 2 43 6 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 10 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 15 47 1 53 15 48 1 54 15 49 1 55 16 50 1 56 16 51 1 57 16 52 1 58 17 53 1 59 17 54 1 60 18 55 1 61 18 56 1 62 21 57 1 63 21 58 1 64 22 59 1 65 22 60 1 66 25 61 1 67 27 62 1 68 28 63 1 69 29 64 1 70 29 65 1 71 29 66 1 72 30 67 1 73 31 68 1 74 35 69 1 75 36 70 1 76 37 71 1 @SUBSTRUCTURE 1 noname 1