@MOLECULE DB02166 65 68 1 SMALL USER_CHARGES @ATOM 1 N1 1.1293 -0.2120 0.0927 N.2 1 noname -0.1150 2 C1 0.5326 0.7020 -0.7946 C.2 1 noname 0.0977 3 C2 0.6062 -0.4617 1.3776 C.2 1 noname -0.0037 4 C3 2.3863 -0.8878 -0.2928 C.3 1 noname 0.1745 5 C4 -0.6135 1.4442 -0.3062 C.2 1 noname -0.0134 6 C5 1.0394 0.8725 -2.1829 C.2 1 noname -0.0142 7 C6 -0.5576 0.2668 1.8688 C.2 1 noname 0.0278 8 C7 1.2031 -1.4242 2.2816 C.2 1 noname 0.0419 9 C8 2.2727 -2.1092 -1.2231 C.3 1 noname 0.0434 10 C9 -1.1887 1.2276 1.0164 C.2 1 noname -0.0166 11 C10 -1.2284 2.4471 -1.1219 C.2 1 noname -0.0082 12 C11 2.4008 1.2855 -2.4403 C.2 1 noname -0.0190 13 C12 0.1858 0.5822 -3.3190 C.2 1 noname -0.0190 14 C13 -1.0717 0.0429 3.2023 C.2 1 noname -0.0151 15 C14 0.6846 -1.5852 3.5844 C.2 1 noname 0.0005 16 C15 3.6692 -2.6666 -1.5059 C.3 1 noname -0.0046 17 C16 -2.3581 1.9665 1.4666 C.2 1 noname -0.0472 18 C17 -2.3757 3.1359 -0.6579 C.2 1 noname -0.0299 19 C18 2.8960 1.4115 -3.7751 C.2 1 noname -0.0497 20 C19 0.6518 0.7426 -4.6606 C.2 1 noname -0.0497 21 C20 -0.4390 -0.8751 4.0503 C.2 1 noname 0.0049 22 N2 1.2752 -2.4217 4.4449 N.3 1 noname -0.1517 23 N3 3.5613 -3.8264 -2.3894 N.4 1 noname 0.0102 24 C21 -2.9464 2.9145 0.6144 C.2 1 noname -0.0352 25 N4 -2.9874 4.0235 -1.4586 N.3 1 noname -0.1561 26 C22 2.0040 1.1476 -4.8594 C.2 1 noname -0.0459 27 C23 4.8958 -4.3591 -2.6595 C.3 1 noname -0.0132 28 C24 2.9332 -3.4245 -3.6469 C.3 1 noname -0.0132 29 C25 2.7471 -4.8557 -1.7451 C.3 1 noname -0.0211 30 C26 5.7479 -3.2819 -3.3338 C.3 1 noname -0.0162 31 C27 2.8203 -4.6383 -4.5714 C.3 1 noname -0.0162 32 H1 2.9349 -0.1328 -0.8559 H 1 noname 0.0919 33 H2 2.7877 -1.2646 0.6480 H 1 noname 0.0919 34 H3 2.0533 -2.0349 1.9778 H 1 noname 0.0704 35 H4 1.7347 -2.8793 -0.6703 H 1 noname 0.0394 36 H5 1.8819 -1.7475 -2.1742 H 1 noname 0.0394 37 H6 -0.8201 2.6880 -2.1034 H 1 noname 0.0648 38 H7 3.0695 1.5070 -1.6085 H 1 noname 0.0631 39 H8 -0.8347 0.2337 -3.1601 H 1 noname 0.0631 40 H9 -1.9484 0.5736 3.5735 H 1 noname 0.0632 41 H10 4.2172 -1.9107 -2.0684 H 1 noname 0.0942 42 H11 4.0700 -3.0425 -0.5645 H 1 noname 0.0942 43 H12 -2.7976 1.8084 2.4515 H 1 noname 0.0629 44 H13 3.9298 1.7020 -3.9618 H 1 noname 0.0622 45 H14 -0.0068 0.5607 -5.5099 H 1 noname 0.0622 46 H15 -0.8164 -1.0349 5.0604 H 1 noname 0.0639 47 H16 0.7836 -3.2420 4.7698 H 1 noname 0.1242 48 H17 2.2127 -2.2330 4.7698 H 1 noname 0.1242 49 H18 -3.8292 3.4681 0.9343 H 1 noname 0.0639 50 H19 -2.4972 4.8537 -1.7597 H 1 noname 0.1242 51 H20 -3.9377 3.8610 -1.7597 H 1 noname 0.1242 52 H21 2.3700 1.2600 -5.8800 H 1 noname 0.0622 53 H22 5.3389 -4.5670 -1.6856 H 1 noname 0.0937 54 H23 4.7569 -5.1663 -3.3787 H 1 noname 0.0937 55 H24 1.9212 -3.1113 -3.3903 H 1 noname 0.0937 56 H25 3.6204 -2.7186 -4.1134 H 1 noname 0.0937 57 H26 2.8257 -4.7563 -0.6625 H 1 noname 0.0902 58 H27 1.7062 -4.7369 -2.0462 H 1 noname 0.0902 59 H28 3.1022 -5.8412 -2.0462 H 1 noname 0.0902 60 H29 6.2313 -2.6710 -2.5714 H 1 noname 0.0296 61 H30 6.5078 -3.7559 -3.9551 H 1 noname 0.0296 62 H31 5.1118 -2.6515 -3.9551 H 1 noname 0.0296 63 H32 2.7360 -5.5448 -3.9722 H 1 noname 0.0296 64 H33 1.9361 -4.5349 -5.2004 H 1 noname 0.0296 65 H34 3.7084 -4.6998 -5.2004 H 1 noname 0.0296 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 2 8 4 9 1 9 5 10 1 10 5 11 2 11 6 12 2 12 6 13 1 13 7 14 2 14 7 10 1 15 8 15 1 16 9 16 1 17 10 17 2 18 11 18 1 19 12 19 1 20 13 20 2 21 14 21 1 22 15 22 1 23 15 21 2 24 16 23 1 25 17 24 1 26 18 25 1 27 18 24 2 28 19 26 2 29 20 26 1 30 23 27 1 31 23 28 1 32 23 29 1 33 27 30 1 34 28 31 1 35 4 32 1 36 4 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 @SUBSTRUCTURE 1 noname 1