@MOLECULE DB04424 64 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.9867 4.3082 -1.5881 O.2 1 noname -0.2962 2 C1 1.8005 3.7438 -0.4884 C.2 1 noname 0.0118 3 N1 2.0192 4.4113 0.6527 N.3 1 noname -0.0754 4 C2 1.3666 2.4239 -0.4493 C.2 1 noname -0.0111 5 C3 2.4593 5.7502 0.6131 C.3 1 noname 0.0240 6 C4 0.5693 1.9238 -1.4722 C.2 1 noname -0.0138 7 C5 1.7300 1.6040 0.6127 C.2 1 noname -0.0138 8 C6 2.6304 6.2734 2.0407 C.3 1 noname 0.0646 9 C7 3.7994 5.8250 -0.1215 C.3 1 noname -0.0485 10 C8 0.1354 0.6038 -1.4331 C.2 1 noname -0.0333 11 C9 1.2961 0.2840 0.6518 C.2 1 noname -0.0333 12 C10 1.2903 6.1986 2.7752 C.2 1 noname 0.1415 13 C11 3.0861 7.6598 1.9996 C.3 1 noname -0.0141 14 C12 0.4988 -0.2161 -0.3711 C.2 1 noname -0.0245 15 O2 0.9837 5.1681 3.4128 O.2 1 noname -0.2527 16 O3 0.4390 7.2455 2.7347 O.3 1 noname -0.2082 17 C13 3.2493 8.1590 3.3618 C.2 1 noname -0.0454 18 C14 0.0649 -1.5360 -0.3320 C.2 1 noname -0.0380 19 C15 -0.8047 7.1761 3.4164 C.3 1 noname 0.0453 20 C16 3.6780 9.4636 3.5773 C.2 1 noname -0.0321 21 C17 2.9760 7.3297 4.4433 C.2 1 noname -0.0525 22 C18 0.4283 -2.3559 0.7300 C.2 1 noname -0.0378 23 C19 -0.7324 -2.0361 -1.3549 C.2 1 noname -0.0458 24 C20 3.8334 9.9389 4.8742 C.2 1 noname -0.0243 25 C21 3.1314 7.8050 5.7403 C.2 1 noname -0.0513 26 C22 -0.0056 -3.6759 0.7691 C.2 1 noname -0.0441 27 C23 -1.1663 -3.3561 -1.3158 C.2 1 noname -0.0547 28 C24 4.2528 11.2153 5.0850 C.2 1 noname -0.0766 29 C25 3.5601 9.1095 5.9557 C.2 1 noname -0.0366 30 C26 -0.8029 -4.1760 -0.2538 C.2 1 noname -0.0507 31 C27 0.3761 -4.5370 1.8846 C.3 1 noname 0.0179 32 N2 4.3954 11.6512 6.2747 N.2 1 noname -0.2746 33 N3 4.5104 11.9969 4.0658 N.3 1 noname -0.1374 34 N4 1.6319 -5.2158 1.5688 N.3 1 noname -0.3265 35 H1 1.8566 3.9185 1.5193 H 1 noname 0.1316 36 H2 1.6781 6.2908 0.0786 H 1 noname 0.0475 37 H3 0.2843 2.5667 -2.3050 H 1 noname 0.0630 38 H4 2.3552 1.9961 1.4148 H 1 noname 0.0630 39 H5 3.3931 5.7035 2.5712 H 1 noname 0.0428 40 H6 4.6102 5.8703 0.6056 H 1 noname 0.0246 41 H7 3.9209 4.9405 -0.7467 H 1 noname 0.0246 42 H8 3.8217 6.7177 -0.7467 H 1 noname 0.0246 43 H9 -0.4898 0.2116 -2.2352 H 1 noname 0.0629 44 H10 1.5811 -0.3589 1.4846 H 1 noname 0.0629 45 H11 4.0774 7.6519 1.5465 H 1 noname 0.0324 46 H12 2.2839 8.2414 1.5453 H 1 noname 0.0324 47 H13 -0.6303 7.1859 4.4924 H 1 noname 0.0536 48 H14 -1.4189 8.0332 3.1401 H 1 noname 0.0536 49 H15 -1.3197 6.2560 3.1401 H 1 noname 0.0536 50 H16 3.8923 10.1139 2.7292 H 1 noname 0.0632 51 H17 2.6399 6.3067 4.2744 H 1 noname 0.0625 52 H18 1.0535 -1.9637 1.5322 H 1 noname 0.0632 53 H19 -1.0174 -1.3932 -2.1877 H 1 noname 0.0629 54 H20 2.9171 7.1546 6.5884 H 1 noname 0.0622 55 H21 -1.7915 -3.7483 -2.1179 H 1 noname 0.0622 56 H22 3.6820 9.4822 6.9728 H 1 noname 0.0630 57 H23 -1.1432 -5.2110 -0.2231 H 1 noname 0.0626 58 H24 0.5764 -3.8823 2.7328 H 1 noname 0.0476 59 H25 -0.3890 -5.3096 1.9613 H 1 noname 0.0476 60 H26 4.4717 10.8715 6.9121 H 1 noname 0.1888 61 H27 3.7616 12.2982 3.4585 H 1 noname 0.1257 62 H28 5.4577 12.2982 3.8871 H 1 noname 0.1257 63 H29 1.6497 -6.2197 1.4597 H 1 noname 0.1187 64 H30 2.4815 -4.6808 1.4597 H 1 noname 0.1187 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 10 14 2 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 16 19 1 20 17 20 2 21 17 21 1 22 18 22 2 23 18 23 1 24 20 24 1 25 21 25 2 26 22 26 1 27 23 27 2 28 24 28 1 29 24 29 2 30 25 29 1 31 26 30 2 32 26 31 1 33 27 30 1 34 28 32 2 35 28 33 1 36 31 34 1 37 3 35 1 38 5 36 1 39 6 37 1 40 7 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 11 44 1 47 13 45 1 48 13 46 1 49 19 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 25 54 1 57 27 55 1 58 29 56 1 59 30 57 1 60 31 58 1 61 31 59 1 62 32 60 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 @SUBSTRUCTURE 1 noname 1