@MOLECULE DB07013 63 64 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1825 -1.8366 -0.4650 S 1 noname -0.0376 2 O1 -1.6981 -1.4794 -0.8620 O.2 1 noname -0.1963 3 O2 -0.2070 -2.6655 0.9147 O.2 1 noname -0.1963 4 C1 0.6056 -0.2614 -0.1871 C.2 1 noname -0.0210 5 C2 0.6481 -2.8054 -1.8131 C.3 1 noname 0.0759 6 C3 1.4104 0.3655 -1.2075 C.2 1 noname 0.0107 7 C4 0.2919 0.3722 1.0537 C.2 1 noname 0.0107 8 C5 -0.0430 -4.0595 -2.4605 C.3 1 noname 0.0650 9 C6 1.9209 1.6686 -0.9590 C.2 1 noname -0.0438 10 C7 0.7964 1.6742 1.3057 C.2 1 noname -0.0438 11 C8 -1.2420 -3.7455 -3.2057 C.2 1 noname 0.0865 12 C9 0.9691 -4.6245 -3.4944 C.3 1 noname -0.0244 13 C10 -0.4566 -5.0346 -1.3084 C.3 1 noname -0.0244 14 C11 1.5996 2.2769 0.2939 C.2 1 noname 0.0010 15 O3 -1.7652 -2.6577 -3.3821 O.2 1 noname -0.2799 16 N1 -1.8600 -4.7874 -3.7784 N.3 1 noname 0.0140 17 C12 0.9333 -6.1697 -3.7168 C.3 1 noname 0.0091 18 C13 0.4004 -6.3204 -1.1417 C.3 1 noname 0.0091 19 N2 2.1317 3.4671 0.5822 N.3 1 noname -0.1329 20 O4 -2.9457 -4.6001 -4.4684 O.3 1 noname -0.3192 21 N3 0.6750 -6.9385 -2.4631 N.3 1 noname -0.0280 22 C14 1.2749 4.4886 0.1234 C.3 1 noname 0.0617 23 C15 0.9193 -8.3919 -2.4671 C.2 1 noname 0.0526 24 C16 1.8176 5.7027 0.4176 C.1 1 noname -0.0937 25 O5 0.7126 -9.0633 -1.4332 O.2 1 noname -0.2515 26 O6 1.3664 -8.9981 -3.5874 O.3 1 noname -0.1960 27 C17 2.2934 6.7670 0.6754 C.1 1 noname -0.0992 28 C18 1.6018 -10.3985 -3.5913 C.3 1 noname 0.0710 29 C19 2.8361 7.9811 0.9696 C.3 1 noname -0.0026 30 C20 2.0998 -10.8281 -4.9727 C.3 1 noname -0.0357 31 C21 2.6583 -10.7410 -2.5390 C.3 1 noname -0.0357 32 C22 0.3008 -11.1352 -3.2664 C.3 1 noname -0.0357 33 H1 0.7336 -2.1577 -2.6856 H 1 noname 0.0478 34 H2 1.5386 -3.2702 -1.3900 H 1 noname 0.0478 35 H3 1.6290 -0.1367 -2.1499 H 1 noname 0.0639 36 H4 -0.3244 -0.1313 1.7985 H 1 noname 0.0639 37 H5 2.5345 2.1810 -1.6999 H 1 noname 0.0639 38 H6 0.5756 2.1910 2.2396 H 1 noname 0.0639 39 H7 0.6778 -4.1868 -4.4491 H 1 noname 0.0291 40 H8 1.9534 -4.4141 -3.0761 H 1 noname 0.0291 41 H9 -0.3068 -4.4724 -0.3866 H 1 noname 0.0291 42 H10 -1.4522 -5.3899 -1.5744 H 1 noname 0.0291 43 H11 -1.5023 -5.7277 -3.6886 H 1 noname 0.1641 44 H12 0.0767 -6.3761 -4.3586 H 1 noname 0.0436 45 H13 1.9339 -6.4663 -4.0313 H 1 noname 0.0436 46 H14 1.3711 -6.0157 -0.7506 H 1 noname 0.0436 47 H15 -0.2038 -7.0454 -0.5962 H 1 noname 0.0436 48 H16 3.0161 3.5746 1.0581 H 1 noname 0.1291 49 H17 -3.6864 -4.4724 -3.8712 H 1 noname 0.2380 50 H18 1.2455 4.4246 -0.9643 H 1 noname 0.0571 51 H19 0.3513 4.4215 0.6984 H 1 noname 0.0571 52 H20 2.8903 8.1023 2.0515 H 1 noname 0.0365 53 H21 3.8387 8.0430 0.5464 H 1 noname 0.0365 54 H22 2.2137 8.7695 0.5464 H 1 noname 0.0365 55 H23 2.1202 -11.9164 -5.0293 H 1 noname 0.0259 56 H24 1.4298 -10.4369 -5.7384 H 1 noname 0.0259 57 H25 3.1043 -10.4369 -5.1346 H 1 noname 0.0259 58 H26 2.2368 -10.6043 -1.5431 H 1 noname 0.0259 59 H27 2.9710 -11.7779 -2.6621 H 1 noname 0.0259 60 H28 3.5198 -10.0846 -2.6621 H 1 noname 0.0259 61 H29 0.1817 -11.2026 -2.1850 H 1 noname 0.0259 62 H30 -0.5417 -10.5895 -3.6914 H 1 noname 0.0259 63 H31 0.3355 -12.1384 -3.6914 H 1 noname 0.0259 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 16 20 1 21 17 21 1 22 18 21 1 23 19 22 1 24 21 23 1 25 22 24 1 26 23 25 2 27 23 26 1 28 24 27 3 29 26 28 1 30 27 29 1 31 28 30 1 32 28 31 1 33 28 32 1 34 5 33 1 35 5 34 1 36 6 35 1 37 7 36 1 38 9 37 1 39 10 38 1 40 12 39 1 41 12 40 1 42 13 41 1 43 13 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 18 47 1 49 19 48 1 50 20 49 1 51 22 50 1 52 22 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 55 1 57 30 56 1 58 30 57 1 59 31 58 1 60 31 59 1 61 31 60 1 62 32 61 1 63 32 62 1 64 32 63 1 @SUBSTRUCTURE 1 noname 1