@MOLECULE DB06684 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.2419 2.4636 1.5888 O.2 1 noname -0.2837 2 C1 2.7986 3.1609 0.6509 C.2 1 noname 0.0481 3 N1 3.2645 4.4029 0.4611 N.3 1 noname -0.0761 4 C2 1.8223 2.6480 -0.1953 C.2 1 noname 0.0850 5 O2 1.6775 1.3326 -0.5074 O.3 1 noname -0.3349 6 C3 0.8489 3.4109 -0.8471 C.2 1 noname 0.0222 7 C4 0.6282 1.2140 -1.3478 C.2 1 noname 0.0260 8 C5 0.1011 2.4968 -1.5760 C.2 1 noname 0.0106 9 C6 0.1073 0.0254 -1.9195 C.2 1 noname -0.0025 10 C7 -1.0103 2.6872 -2.4320 C.2 1 noname -0.0287 11 C8 -1.0140 0.2131 -2.7621 C.2 1 noname -0.0392 12 C9 -1.5790 1.5102 -3.0395 C.2 1 noname -0.0207 13 N2 -2.6730 1.5989 -3.8923 N.3 1 noname -0.1325 14 C10 -3.8667 2.3178 -3.4610 C.3 1 noname 0.0159 15 C11 -2.6625 0.9459 -5.1998 C.3 1 noname 0.0159 16 C12 -5.1925 1.6684 -3.9305 C.3 1 noname 0.0115 17 C13 -3.8312 -0.0810 -5.2807 C.3 1 noname 0.0115 18 N3 -5.0253 0.2566 -4.4333 N.3 1 noname -0.3007 19 C14 -6.1919 -0.1358 -5.2418 C.3 1 noname -0.0017 20 C15 -7.4788 -0.3370 -4.4288 C.3 1 noname -0.0401 21 C16 -8.5883 -0.6300 -5.4143 C.3 1 noname -0.0479 22 C17 -9.8848 -0.7534 -4.6287 C.3 1 noname 0.0162 23 C18 -11.1395 -0.5734 -5.3842 C.2 1 noname -0.0291 24 C19 -12.3892 -0.8449 -4.8512 C.2 1 noname -0.0209 25 C20 -11.3581 -0.2219 -6.7302 C.2 1 noname -0.1284 26 C21 -13.3302 -0.5533 -5.8548 C.2 1 noname -0.0814 27 C22 -12.7595 -1.4651 -3.6068 C.2 1 noname 0.0019 28 N4 -12.6827 -0.2137 -6.9905 N.3 1 noname -0.0878 29 C23 -14.7311 -0.7480 -5.6531 C.2 1 noname -0.0312 30 C24 -14.1337 -1.7840 -3.4517 C.2 1 noname 0.0011 31 C25 -15.1018 -1.4043 -4.4402 C.2 1 noname -0.0088 32 C26 -14.5201 -2.4285 -2.4006 C.1 1 noname 0.0606 33 N5 -14.8635 -3.0011 -1.4668 N.1 1 noname -0.1840 34 H1 4.2591 4.5637 0.3896 H 1 noname 0.1275 35 H2 2.6212 5.1782 0.3896 H 1 noname 0.1275 36 H3 0.7036 4.4900 -0.7975 H 1 noname 0.0659 37 H4 0.5362 -0.9578 -1.7259 H 1 noname 0.0651 38 H5 -1.4067 3.6863 -2.6135 H 1 noname 0.0646 39 H6 -1.4586 -0.6737 -3.2138 H 1 noname 0.0640 40 H7 -3.8491 2.2544 -2.3730 H 1 noname 0.0448 41 H8 -3.7967 3.2886 -3.9516 H 1 noname 0.0448 42 H9 -2.8613 1.7357 -5.9242 H 1 noname 0.0448 43 H10 -1.7259 0.3900 -5.2429 H 1 noname 0.0448 44 H11 -5.8259 1.5879 -3.0470 H 1 noname 0.0444 45 H12 -5.5296 2.2446 -4.7921 H 1 noname 0.0444 46 H13 -4.1971 -0.0489 -6.3070 H 1 noname 0.0444 47 H14 -3.4486 -1.0142 -4.8675 H 1 noname 0.0444 48 H15 -6.3720 0.7100 -5.9052 H 1 noname 0.0430 49 H16 -5.9315 -1.1090 -5.6579 H 1 noname 0.0430 50 H17 -7.3466 -1.2325 -3.8216 H 1 noname 0.0280 51 H18 -7.7180 0.6139 -3.9527 H 1 noname 0.0280 52 H19 -8.6829 0.2441 -6.0586 H 1 noname 0.0270 53 H20 -8.3798 -1.6076 -5.8491 H 1 noname 0.0270 54 H21 -9.9219 -1.7845 -4.2770 H 1 noname 0.0316 55 H22 -9.8765 0.0672 -3.9113 H 1 noname 0.0316 56 H23 -10.5987 0.0139 -7.4757 H 1 noname 0.0792 57 H24 -12.0356 -1.6823 -2.8214 H 1 noname 0.0643 58 H25 -13.1127 0.0072 -7.8773 H 1 noname 0.1522 59 H26 -15.4721 -0.4160 -6.3803 H 1 noname 0.0643 60 H27 -16.1552 -1.6218 -4.2636 H 1 noname 0.0637 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 7 9 1 9 7 8 2 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 28 1 31 26 29 1 32 26 28 1 33 27 30 2 34 29 31 2 35 30 32 1 36 30 31 1 37 32 33 3 38 3 34 1 39 3 35 1 40 6 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 14 40 1 45 14 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 19 48 1 53 19 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 25 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 31 60 1 @SUBSTRUCTURE 1 noname 1