@MOLECULE DB03742 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 1.4622 0.3134 1.1073 S.3 1 noname -0.0966 2 C1 -0.1263 1.0015 0.7861 C.2 1 noname 0.0105 3 C2 2.3470 0.2938 -0.4975 C.3 1 noname 0.0655 4 C3 -0.4965 1.3577 -0.5655 C.2 1 noname 0.0065 5 C4 -1.0406 1.1295 1.8657 C.2 1 noname -0.0023 6 C5 3.2841 1.4511 -0.5854 C.2 1 noname -0.0599 7 C6 1.2760 0.1558 -1.6380 C.3 1 noname 0.1056 8 O1 0.3521 1.2641 -1.6453 O.3 1 noname -0.2652 9 C7 -1.8032 1.8563 -0.8359 C.2 1 noname -0.0142 10 C8 -2.3465 1.6170 1.5731 C.2 1 noname -0.0071 11 C9 4.6820 1.1546 -0.7255 C.2 1 noname -0.0435 12 C10 2.8193 2.8178 -0.5249 C.2 1 noname -0.0435 13 C11 1.7939 -0.0821 -3.0079 C.2 1 noname -0.0526 14 C12 -2.7233 1.9740 0.2459 C.2 1 noname -0.0224 15 O2 -3.2450 1.7433 2.5727 O.3 1 noname -0.2872 16 C13 5.6291 2.2287 -0.8053 C.2 1 noname -0.0301 17 C14 3.7561 3.8899 -0.5999 C.2 1 noname -0.0301 18 C15 1.3773 -1.2871 -3.6639 C.2 1 noname -0.0387 19 C16 2.6550 0.8833 -3.6301 C.2 1 noname -0.0387 20 C17 5.1443 3.5725 -0.7375 C.2 1 noname -0.0016 21 C18 1.8588 -1.5524 -4.9742 C.2 1 noname -0.0267 22 C19 3.1658 0.6194 -4.9114 C.2 1 noname -0.0267 23 O3 6.0348 4.5848 -0.8063 O.3 1 noname -0.2861 24 C20 2.7445 -0.5894 -5.5637 C.2 1 noname 0.0007 25 O4 3.2694 -0.8635 -6.8007 O.3 1 noname -0.2741 26 C21 2.5374 -0.0930 -7.7573 C.3 1 noname 0.0661 27 C22 2.9205 -0.3865 -9.1993 C.3 1 noname 0.0223 28 N1 1.8696 0.1187 -10.1046 N.3 1 noname -0.3009 29 C23 2.4499 0.2161 -11.4841 C.3 1 noname -0.0017 30 C24 0.5444 -0.5879 -9.9034 C.3 1 noname -0.0017 31 C25 1.4345 -0.1050 -12.6234 C.3 1 noname -0.0403 32 C26 0.3259 -1.7650 -10.8806 C.3 1 noname -0.0403 33 C27 0.4799 -1.3094 -12.3532 C.3 1 noname -0.0509 34 H1 3.0857 -0.4598 -0.7705 H 1 noname 0.0501 35 H2 -0.7506 0.8632 2.8821 H 1 noname 0.0662 36 H3 0.6871 -0.7371 -1.4282 H 1 noname 0.0675 37 H4 -2.0924 2.1413 -1.8474 H 1 noname 0.0651 38 H5 5.0224 0.1201 -0.7709 H 1 noname 0.0626 39 H6 1.7574 3.0410 -0.4222 H 1 noname 0.0626 40 H7 -3.7311 2.3429 0.0553 H 1 noname 0.0650 41 H8 -3.5146 0.8722 2.8726 H 1 noname 0.2181 42 H9 6.6947 2.0279 -0.9153 H 1 noname 0.0650 43 H10 3.4197 4.9256 -0.5532 H 1 noname 0.0650 44 H11 0.7045 -1.9909 -3.1738 H 1 noname 0.0627 45 H12 2.9206 1.8150 -3.1305 H 1 noname 0.0627 46 H13 1.5613 -2.4568 -5.5049 H 1 noname 0.0650 47 H14 3.8574 1.3206 -5.3783 H 1 noname 0.0650 48 H15 6.2763 4.8594 0.0813 H 1 noname 0.2181 49 H16 1.5015 -0.4082 -7.6317 H 1 noname 0.0585 50 H17 2.8210 0.9400 -7.5555 H 1 noname 0.0585 51 H18 3.8170 0.1929 -9.4200 H 1 noname 0.0454 52 H19 2.9291 -1.4701 -9.3174 H 1 noname 0.0454 53 H20 2.7269 1.2638 -11.6012 H 1 noname 0.0430 54 H21 3.2163 -0.5580 -11.5239 H 1 noname 0.0430 55 H22 0.5931 -1.0232 -8.9052 H 1 noname 0.0430 56 H23 -0.2207 0.1519 -10.1386 H 1 noname 0.0430 57 H24 0.7875 0.7696 -12.6910 H 1 noname 0.0279 58 H25 2.0416 -0.4012 -13.4788 H 1 noname 0.0279 59 H26 1.1316 -2.4744 -10.6915 H 1 noname 0.0279 60 H27 -0.7123 -2.0747 -10.7606 H 1 noname 0.0279 61 H28 -0.5110 -0.9629 -12.6466 H 1 noname 0.0267 62 H29 0.9344 -2.1576 -12.8652 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 2 11 6 12 1 12 7 13 1 13 7 8 1 14 9 14 2 15 10 15 1 16 10 14 1 17 11 16 1 18 12 17 2 19 13 18 2 20 13 19 1 21 16 20 2 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 3 34 1 39 5 35 1 40 7 36 1 41 9 37 1 42 11 38 1 43 12 39 1 44 14 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1