@MOLECULE 245486 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4532 3.3186 2.5323 O.2 1 noname -0.2523 2 C1 -3.2180 3.1355 2.4760 C.2 1 noname 0.1273 3 N1 -2.4395 3.4725 1.4172 N.3 1 noname -0.1055 4 N2 -2.4858 2.5784 3.4571 N.3 1 noname -0.1114 5 C2 -1.1738 3.1179 1.7405 C.2 1 noname 0.0283 6 C3 -2.8573 4.0968 0.1797 C.3 1 noname 0.0279 7 C4 -1.2345 2.5297 3.0067 C.2 1 noname 0.0312 8 C5 0.0736 3.2311 1.0950 C.2 1 noname 0.0151 9 C6 -2.9744 3.0795 -1.0134 C.3 1 noname -0.0129 10 C7 -3.9191 5.2428 0.3062 C.3 1 noname -0.0129 11 C8 -0.1001 1.9745 3.6251 C.2 1 noname 0.0256 12 C9 1.2142 2.6211 1.7222 C.2 1 noname 0.0406 13 C10 0.2776 3.9421 -0.0987 C.2 1 noname -0.0109 14 C11 -4.1581 3.3994 -1.9665 C.3 1 noname 0.0482 15 C12 -5.3071 4.6744 -0.0840 C.3 1 noname 0.0482 16 N3 1.0614 2.0343 2.9340 N.2 1 noname -0.2402 17 C13 2.5268 2.6127 1.1933 C.2 1 noname -0.0080 18 C14 1.5877 4.0014 -0.6740 C.2 1 noname -0.0326 19 O2 -5.3725 3.8974 -1.3231 O.3 1 noname -0.3811 20 C15 2.6818 3.3137 -0.0236 C.2 1 noname -0.0275 21 C16 1.8097 4.7543 -1.8892 C.2 1 noname -0.0208 22 C17 0.7887 4.8785 -2.8944 C.2 1 noname 0.0165 23 C18 3.0584 5.4230 -2.1631 C.2 1 noname -0.0199 24 N4 1.0456 5.6109 -4.0188 N.2 1 noname -0.2232 25 C19 3.3400 6.1605 -3.3337 C.2 1 noname 0.0074 26 C20 2.2554 6.2247 -4.2515 C.2 1 noname 0.0575 27 O3 2.4193 6.9168 -5.3990 O.3 1 noname -0.2422 28 C21 2.9227 6.0513 -6.4059 C.3 1 noname 0.0563 29 C22 3.1085 6.8355 -7.7064 C.3 1 noname -0.0162 30 C23 3.6509 5.9030 -8.7913 C.3 1 noname -0.0002 31 N5 3.8284 6.6524 -10.0340 N.3 1 noname -0.3092 32 C24 4.3467 5.7613 -11.0707 C.3 1 noname -0.0136 33 C25 4.7742 7.7452 -9.8132 C.3 1 noname -0.0136 34 H1 -2.8125 2.2585 4.3577 H 1 noname 0.1386 35 H2 -1.9596 4.6813 -0.0218 H 1 noname 0.0478 36 H3 -2.0708 3.2033 -1.6102 H 1 noname 0.0306 37 H4 -3.2050 2.1117 -0.5680 H 1 noname 0.0306 38 H5 -3.9752 5.5143 1.3603 H 1 noname 0.0306 39 H6 -3.6676 5.9979 -0.4385 H 1 noname 0.0306 40 H7 -0.1206 1.5113 4.6116 H 1 noname 0.0857 41 H8 -0.5684 4.4406 -0.5718 H 1 noname 0.0636 42 H9 -3.8337 4.2244 -2.6008 H 1 noname 0.0566 43 H10 -4.4616 2.4536 -2.4154 H 1 noname 0.0566 44 H11 -5.5751 3.9578 0.6923 H 1 noname 0.0566 45 H12 -5.9483 5.5345 -0.2767 H 1 noname 0.0566 46 H13 3.3559 2.1046 1.6859 H 1 noname 0.0645 47 H14 3.6744 3.3244 -0.4737 H 1 noname 0.0629 48 H15 -0.1921 4.4118 -2.8030 H 1 noname 0.0846 49 H16 3.8566 5.3663 -1.4230 H 1 noname 0.0631 50 H17 4.3046 6.6357 -3.5121 H 1 noname 0.0667 51 H18 3.9069 5.7396 -6.0561 H 1 noname 0.0573 52 H19 2.1415 5.3086 -6.5682 H 1 noname 0.0573 53 H20 2.1158 7.1497 -8.0290 H 1 noname 0.0303 54 H21 3.8811 7.5807 -7.5169 H 1 noname 0.0303 55 H22 4.6486 5.5881 -8.4855 H 1 noname 0.0431 56 H23 2.8833 5.1571 -8.9976 H 1 noname 0.0431 57 H24 4.1954 4.7252 -10.7681 H 1 noname 0.0394 58 H25 3.8195 5.9472 -12.0065 H 1 noname 0.0394 59 H26 5.4116 5.9472 -11.2105 H 1 noname 0.0394 60 H27 4.9077 7.8994 -8.7425 H 1 noname 0.0394 61 H28 5.7330 7.4930 -10.2663 H 1 noname 0.0394 62 H29 4.3871 8.6579 -10.2663 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 2 18 12 16 1 19 13 18 1 20 14 19 1 21 15 19 1 22 17 20 1 23 18 21 1 24 18 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 4 34 1 39 6 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 20 47 1 52 22 48 1 53 23 49 1 54 25 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1