@MOLECULE 245527 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.3105 4.7610 4.3566 O.2 1 noname -0.2509 2 C1 4.3839 4.0089 4.7284 C.2 1 noname 0.1307 3 N1 4.4397 2.6509 4.7133 N.3 1 noname -0.1035 4 N2 3.1974 4.4342 5.1973 N.3 1 noname -0.1054 5 C2 3.2524 2.2045 5.2013 C.2 1 noname 0.0297 6 C3 5.5405 1.8248 4.2577 C.3 1 noname 0.0491 7 C4 2.4805 3.3395 5.4724 C.2 1 noname 0.0326 8 C5 2.7891 5.7732 5.3659 C.3 1 noname 0.0008 9 C6 2.7151 0.9209 5.4600 C.2 1 noname 0.0154 10 C7 6.9916 2.2448 4.5222 C.3 1 noname 0.0633 11 C8 5.5897 1.5242 2.7601 C.3 1 noname -0.0107 12 C9 1.1549 3.2655 5.9472 C.2 1 noname 0.0271 13 C10 1.3483 0.8603 5.9185 C.2 1 noname 0.0415 14 C11 3.4416 -0.2921 5.3366 C.2 1 noname -0.0108 15 O2 7.7530 1.2809 3.7997 O.3 1 noname -0.3796 16 C12 7.0525 1.1051 2.5639 C.3 1 noname 0.0484 17 N3 0.6513 2.0141 6.1326 N.2 1 noname -0.2397 18 C13 0.6786 -0.3567 6.1954 C.2 1 noname -0.0078 19 C14 2.8373 -1.5531 5.6592 C.2 1 noname -0.0326 20 C15 1.4518 -1.5376 6.0565 C.2 1 noname -0.0274 21 C16 3.6129 -2.7898 5.6126 C.2 1 noname -0.0208 22 C17 3.0264 -4.0580 5.9456 C.2 1 noname 0.0165 23 C18 5.0116 -2.7941 5.2565 C.2 1 noname -0.0199 24 N4 3.7969 -5.1846 5.8961 N.2 1 noname -0.2232 25 C19 5.8181 -3.9503 5.2143 C.2 1 noname 0.0074 26 C20 5.1180 -5.1451 5.5360 C.2 1 noname 0.0575 27 O3 5.7841 -6.3194 5.4984 O.3 1 noname -0.2422 28 C21 5.5787 -6.8490 4.1967 C.3 1 noname 0.0563 29 C22 6.5393 -8.0051 4.1465 C.3 1 noname -0.0161 30 C23 6.4142 -8.7378 2.7958 C.3 1 noname 0.0004 31 N5 7.0259 -10.0487 2.8456 N.3 1 noname -0.3031 32 C24 7.2301 -10.5818 1.4612 C.3 1 noname -0.0018 33 C25 6.3576 -10.9331 3.8716 C.3 1 noname -0.0018 34 C26 7.1125 -12.1360 1.3538 C.3 1 noname -0.0403 35 C27 5.3074 -11.8988 3.2944 C.3 1 noname -0.0403 36 C28 5.8943 -12.7542 2.1403 C.3 1 noname -0.0509 37 H1 5.2023 1.0245 4.9159 H 1 noname 0.0501 38 H2 2.7197 6.0007 6.4297 H 1 noname 0.0404 39 H3 3.5172 6.4366 4.8993 H 1 noname 0.0404 40 H4 1.8147 5.9174 4.8993 H 1 noname 0.0404 41 H5 7.1749 3.2111 4.0523 H 1 noname 0.0583 42 H6 7.2180 2.1009 5.5787 H 1 noname 0.0583 43 H7 4.9554 0.6596 2.5643 H 1 noname 0.0307 44 H8 5.4236 2.4557 2.2191 H 1 noname 0.0307 45 H9 0.5433 4.1417 6.1624 H 1 noname 0.0857 46 H10 4.4744 -0.2548 4.9904 H 1 noname 0.0636 47 H11 7.0734 0.0341 2.3623 H 1 noname 0.0566 48 H12 7.5124 1.8009 1.8621 H 1 noname 0.0566 49 H13 -0.3685 -0.3828 6.4972 H 1 noname 0.0645 50 H14 0.9544 -2.4845 6.2663 H 1 noname 0.0629 51 H15 1.9825 -4.1669 6.2399 H 1 noname 0.0846 52 H16 5.4960 -1.8520 4.9999 H 1 noname 0.0631 53 H17 6.8773 -3.9233 4.9585 H 1 noname 0.0667 54 H18 4.5594 -7.2334 4.1608 H 1 noname 0.0573 55 H19 5.9004 -6.0898 3.4838 H 1 noname 0.0573 56 H20 7.5389 -7.5722 4.1847 H 1 noname 0.0303 57 H21 6.2173 -8.7022 4.9201 H 1 noname 0.0303 58 H22 5.3545 -8.9235 2.6210 H 1 noname 0.0431 59 H23 6.9973 -8.1781 2.0646 H 1 noname 0.0431 60 H24 6.4101 -10.1662 0.8757 H 1 noname 0.0430 61 H25 8.2607 -10.3294 1.2116 H 1 noname 0.0430 62 H26 7.1536 -11.5592 4.2747 H 1 noname 0.0430 63 H27 5.8138 -10.2533 4.5276 H 1 noname 0.0430 64 H28 6.9229 -12.3422 0.3004 H 1 noname 0.0279 65 H29 8.0083 -12.5303 1.8337 H 1 noname 0.0279 66 H30 5.0582 -12.5923 4.0976 H 1 noname 0.0279 67 H31 4.5307 -11.2746 2.8528 H 1 noname 0.0279 68 H32 5.0870 -12.8350 1.4124 H 1 noname 0.0267 69 H33 6.2831 -13.6499 2.6246 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 16 1 22 18 20 1 23 19 21 1 24 19 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 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 16 47 1 53 16 48 1 54 18 49 1 55 20 50 1 56 22 51 1 57 23 52 1 58 25 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 32 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 @SUBSTRUCTURE 1 noname 1