@MOLECULE 50327424 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 4.2802 9.9534 1.2227 O.2 1 noname -0.2544 2 C1 3.4087 10.6064 1.8365 C.2 1 noname 0.1200 3 N1 3.7263 11.7764 2.4072 N.3 1 noname -0.1272 4 N2 2.1569 10.1363 1.9237 N.3 1 noname -0.1234 5 C2 4.9781 12.2465 2.3200 C.2 1 noname -0.0244 6 C3 1.8394 8.9662 1.3530 C.2 1 noname -0.0025 7 C4 5.3076 13.4602 2.9121 C.2 1 noname 0.0041 8 C5 5.9472 11.5204 1.6375 C.2 1 noname -0.0364 9 C6 0.8043 8.1813 1.9432 C.2 1 noname -0.0216 10 C7 2.5544 8.5638 0.1809 C.2 1 noname -0.0216 11 C8 6.6061 13.9478 2.8216 C.2 1 noname 0.0331 12 C9 7.2457 12.0081 1.5470 C.2 1 noname -0.0143 13 C10 0.4763 6.9275 1.3338 C.2 1 noname -0.0110 14 C11 2.2181 7.3124 -0.4166 C.2 1 noname -0.0110 15 O2 6.9260 15.1266 3.3966 O.3 1 noname -0.2661 16 C12 7.5752 13.2218 2.1391 C.2 1 noname 0.0262 17 C13 1.1821 6.4830 0.1624 C.2 1 noname -0.0178 18 C14 6.7194 16.1788 2.4658 C.3 1 noname 0.0424 19 O3 8.8363 13.6954 2.0512 O.3 1 noname -0.2678 20 C15 0.8440 5.2183 -0.4044 C.2 1 noname 0.0803 21 C16 9.5973 13.2225 3.1529 C.3 1 noname 0.0424 22 N3 1.4864 4.8034 -1.5496 N.2 1 noname -0.2422 23 N4 -0.1229 4.4050 0.1325 N.2 1 noname -0.2420 24 C17 1.2094 3.5949 -2.0820 C.2 1 noname 0.0971 25 C18 -0.4204 3.1902 -0.4130 C.2 1 noname 0.0973 26 N5 0.2846 2.8422 -1.4859 N.2 1 noname -0.2290 27 N6 1.7277 3.0576 -3.2216 N.3 1 noname -0.0538 28 N7 -1.4738 2.3147 -0.2745 N.3 1 noname -0.0496 29 C19 1.6531 3.7897 -4.4652 C.3 1 noname 0.0296 30 C20 2.1211 1.6624 -3.2217 C.3 1 noname 0.0296 31 C21 -2.8015 2.7281 -0.6274 C.3 1 noname 0.0412 32 C22 -1.3599 0.8759 -0.4559 C.3 1 noname 0.0412 33 C23 1.3518 2.8801 -5.7233 C.3 1 noname 0.0600 34 C24 1.1750 0.8786 -4.1861 C.3 1 noname 0.0600 35 C25 -3.8546 2.0830 0.3603 C.3 1 noname 0.0628 36 C26 -2.8259 2.0546 -2.0358 C.3 1 noname -0.0332 37 C27 -2.2867 0.1752 0.6039 C.3 1 noname 0.0628 38 C28 -1.8959 0.8071 -1.9254 C.3 1 noname -0.0332 39 O4 0.8407 1.5370 -5.4490 O.3 1 noname -0.3786 40 O5 -3.6695 0.6287 0.4285 O.3 1 noname -0.3780 41 H1 3.0222 12.3040 2.9032 H 1 noname 0.1385 42 H2 1.4528 10.6639 2.4196 H 1 noname 0.1385 43 H3 4.5476 14.0296 3.4473 H 1 noname 0.0667 44 H4 5.6889 10.5687 1.1732 H 1 noname 0.0640 45 H5 0.2798 8.5292 2.8331 H 1 noname 0.0639 46 H6 3.3347 9.1941 -0.2457 H 1 noname 0.0639 47 H7 8.0056 11.4387 1.0118 H 1 noname 0.0651 48 H8 -0.3128 6.3099 1.7629 H 1 noname 0.0630 49 H9 2.7506 6.9912 -1.3117 H 1 noname 0.0630 50 H10 6.5367 17.1091 3.0036 H 1 noname 0.0535 51 H11 7.6047 16.2891 1.8395 H 1 noname 0.0535 52 H12 5.8581 15.9461 1.8395 H 1 noname 0.0535 53 H13 9.5975 12.1325 3.1531 H 1 noname 0.0535 54 H14 10.6216 13.5860 3.0697 H 1 noname 0.0535 55 H15 9.1571 13.5860 4.0814 H 1 noname 0.0535 56 H16 0.8013 4.4563 -4.3303 H 1 noname 0.0459 57 H17 2.6539 4.2028 -4.5907 H 1 noname 0.0459 58 H18 3.1277 1.6400 -3.6394 H 1 noname 0.0459 59 H19 1.9442 1.3061 -2.2069 H 1 noname 0.0459 60 H20 -2.9571 3.8061 -0.5853 H 1 noname 0.0496 61 H21 -0.3653 0.4538 -0.3120 H 1 noname 0.0496 62 H22 0.5392 3.3578 -6.2707 H 1 noname 0.0580 63 H23 2.3067 2.6965 -6.2158 H 1 noname 0.0580 64 H24 1.7157 -0.0169 -4.4924 H 1 noname 0.0580 65 H25 0.2161 0.7884 -3.6757 H 1 noname 0.0580 66 H26 -3.6377 2.4467 1.3647 H 1 noname 0.0583 67 H27 -4.8465 2.2256 -0.0686 H 1 noname 0.0583 68 H28 -3.8396 1.6943 -2.2108 H 1 noname 0.0284 69 H29 -2.3645 2.7472 -2.7399 H 1 noname 0.0284 70 H30 -2.3004 -0.8923 0.3840 H 1 noname 0.0583 71 H31 -1.9892 0.5242 1.5927 H 1 noname 0.0583 72 H32 -1.0528 0.9558 -2.6000 H 1 noname 0.0284 73 H33 -2.5168 -0.0840 -2.0172 H 1 noname 0.0284 @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 1 15 11 16 2 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 24 27 1 29 25 28 1 30 25 26 1 31 27 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 34 39 1 43 35 40 1 44 36 38 1 45 37 40 1 46 3 41 1 47 4 42 1 48 7 43 1 49 8 44 1 50 9 45 1 51 10 46 1 52 12 47 1 53 13 48 1 54 14 49 1 55 18 50 1 56 18 51 1 57 18 52 1 58 21 53 1 59 21 54 1 60 21 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 75 37 70 1 76 37 71 1 77 38 72 1 78 38 73 1 @SUBSTRUCTURE 1 noname 1