@MOLECULE 35610 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.5417 -3.1175 1.0667 O.3 1 noname -0.3786 2 C1 2.4106 -2.0344 0.0927 C.3 1 noname 0.0599 3 C2 1.7771 -3.0455 2.3158 C.3 1 noname 0.0599 4 C3 0.9213 -1.6685 -0.2014 C.3 1 noname 0.0281 5 C4 0.3989 -2.3260 2.2026 C.3 1 noname 0.0281 6 N1 0.0466 -2.2305 0.8064 N.3 1 noname -0.0868 7 C5 -1.1200 -2.8097 0.4494 C.2 1 noname 0.0577 8 N2 -1.1982 -4.1678 0.3616 N.2 1 noname -0.2577 9 C6 -2.3127 -2.0838 0.2448 C.2 1 noname -0.0160 10 C7 -2.3596 -4.8593 0.1269 C.2 1 noname 0.0746 11 C8 -3.4863 -2.7790 0.0299 C.2 1 noname 0.1132 12 C9 -2.6152 -0.7287 0.2219 C.2 1 noname 0.0336 13 N3 -3.5003 -4.1291 -0.0238 N.2 1 noname -0.2421 14 C10 -2.3799 -6.2861 0.0683 C.2 1 noname -0.0107 15 N4 -4.4588 -1.8779 -0.0950 N.3 1 noname 0.0477 16 N5 -3.9408 -0.6950 -0.0041 N.2 1 noname -0.2883 17 C11 -3.6239 -6.9697 -0.1429 C.2 1 noname -0.0004 18 C12 -1.1522 -7.0201 0.2266 C.2 1 noname -0.0096 19 C13 -5.8413 -2.2207 -0.2181 C.3 1 noname -0.0043 20 C14 -3.5747 -8.3792 -0.1911 C.2 1 noname -0.0247 21 C15 -1.1061 -8.4342 0.1786 C.2 1 noname -0.0312 22 C16 -6.2354 -2.6821 -1.6670 C.3 1 noname -0.0195 23 C17 -6.7646 -1.1789 0.4894 C.3 1 noname -0.0195 24 C18 -2.3589 -9.0681 -0.0367 C.2 1 noname -0.0736 25 C19 -4.5901 -9.3006 -0.3819 C.2 1 noname -0.0378 26 C20 -7.5456 -2.0597 -2.2434 C.3 1 noname 0.0004 27 C21 -7.3057 -0.1317 -0.5228 C.3 1 noname 0.0004 28 N6 -2.6179 -10.3788 -0.1314 N.3 1 noname -0.0755 29 C22 -3.9434 -10.5377 -0.3373 C.2 1 noname -0.1114 30 N7 -7.8985 -0.6889 -1.7689 N.3 1 noname -0.2988 31 C23 -7.7215 0.2657 -2.8620 C.3 1 noname 0.0234 32 C24 -8.5910 -0.1027 -3.9755 C.2 1 noname -0.0487 33 C25 -8.5969 0.6630 -5.1356 C.2 1 noname -0.0531 34 C26 -9.4129 -1.2192 -3.8755 C.2 1 noname -0.0531 35 C27 -9.4247 0.3122 -6.1957 C.2 1 noname -0.0595 36 C28 -10.2407 -1.5700 -4.9356 C.2 1 noname -0.0595 37 C29 -10.2466 -0.8043 -6.0957 C.2 1 noname -0.0613 38 H1 2.8683 -1.1695 0.5728 H 1 noname 0.0580 39 H2 2.8343 -2.4340 -0.8287 H 1 noname 0.0580 40 H3 1.5693 -4.0858 2.5663 H 1 noname 0.0580 41 H4 2.3955 -2.4388 2.9772 H 1 noname 0.0580 42 H5 0.8167 -0.5883 -0.0991 H 1 noname 0.0459 43 H6 0.6350 -2.1581 -1.1322 H 1 noname 0.0459 44 H7 -0.3589 -2.9660 2.6545 H 1 noname 0.0459 45 H8 0.5204 -1.2988 2.5465 H 1 noname 0.0459 46 H9 -1.9528 0.1268 0.3534 H 1 noname 0.0865 47 H10 -4.5687 -6.4393 -0.2619 H 1 noname 0.0637 48 H11 -0.2181 -6.4825 0.3896 H 1 noname 0.0630 49 H12 -5.9052 -3.1249 0.3872 H 1 noname 0.0528 50 H13 -0.1773 -8.9921 0.2981 H 1 noname 0.0642 51 H14 -5.4366 -2.3223 -2.3156 H 1 noname 0.0299 52 H15 -6.4346 -3.7509 -1.5893 H 1 noname 0.0299 53 H16 -7.6317 -1.7300 0.8533 H 1 noname 0.0299 54 H17 -6.1339 -0.6311 1.1896 H 1 noname 0.0299 55 H18 -5.6508 -9.0992 -0.5320 H 1 noname 0.0642 56 H19 -7.3788 -1.9400 -3.3139 H 1 noname 0.0431 57 H20 -8.3619 -2.6873 -1.8859 H 1 noname 0.0431 58 H21 -8.1343 0.3738 -0.0268 H 1 noname 0.0431 59 H22 -6.4423 0.4409 -0.8618 H 1 noname 0.0431 60 H23 -1.9333 -11.1180 -0.0600 H 1 noname 0.1522 61 H24 -4.4174 -11.5128 -0.4499 H 1 noname 0.0789 62 H25 -8.0710 1.2314 -2.4967 H 1 noname 0.0481 63 H26 -6.6959 0.1549 -3.2142 H 1 noname 0.0481 64 H27 -7.9523 1.5385 -5.2140 H 1 noname 0.0626 65 H28 -9.4083 -1.8197 -2.9658 H 1 noname 0.0626 66 H29 -9.4293 0.9126 -7.1054 H 1 noname 0.0622 67 H30 -10.8852 -2.4455 -4.8572 H 1 noname 0.0622 68 H31 -10.8957 -1.0794 -6.9270 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 24 28 1 32 25 29 2 33 26 30 1 34 27 30 1 35 28 29 1 36 30 31 1 37 31 32 1 38 32 33 2 39 32 34 1 40 33 35 1 41 34 36 2 42 35 37 2 43 36 37 1 44 2 38 1 45 2 39 1 46 3 40 1 47 3 41 1 48 4 42 1 49 4 43 1 50 5 44 1 51 5 45 1 52 12 46 1 53 17 47 1 54 18 48 1 55 19 49 1 56 21 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 61 25 55 1 62 26 56 1 63 26 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 29 61 1 68 31 62 1 69 31 63 1 70 33 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 @SUBSTRUCTURE 1 noname 1