@MOLECULE DB04595 97 99 1 SMALL USER_CHARGES @ATOM 1 O1 -17.7131 -0.0588 -9.6461 O.2 1 noname -0.2958 2 C1 -16.6268 0.4475 -9.2907 C.2 1 noname 0.0388 3 N1 -15.8627 1.5502 -9.8828 N.3 1 noname -0.0794 4 C2 -15.7230 0.0963 -8.1235 C.3 1 noname 0.0357 5 C3 -15.2133 2.2678 -8.7682 C.3 1 noname 0.0034 6 C4 -15.4775 1.4620 -7.4986 C.3 1 noname -0.0290 7 C5 -16.2516 -0.9869 -7.1752 C.3 1 noname -0.0225 8 C6 -15.1799 -1.5371 -6.2059 C.3 1 noname 0.0335 9 N2 -13.8200 -1.5489 -6.7872 N.3 1 noname -0.0699 10 C7 -15.5523 -2.8797 -5.9080 C.2 1 noname -0.0186 11 C8 -12.9531 -0.7211 -5.9358 C.2 1 noname 0.0480 12 C9 -14.9390 -3.5613 -4.9465 C.2 1 noname 0.0545 13 O2 -13.3426 -0.1257 -4.9080 O.2 1 noname -0.2903 14 C10 -11.5064 -0.6761 -6.4640 C.3 1 noname 0.0880 15 C11 -15.3062 -4.9151 -4.7144 C.2 1 noname 0.0949 16 N3 -10.6839 0.0833 -5.5295 N.3 1 noname -0.0663 17 C12 -10.8488 -2.0605 -6.6010 C.3 1 noname -0.0265 18 O3 -16.1267 -5.5955 -5.3673 O.2 1 noname -0.2609 19 O4 -14.5545 -5.3330 -3.5960 O.3 1 noname -0.2063 20 C13 -10.2154 1.3165 -6.1699 C.2 1 noname 0.0494 21 C14 -9.4226 -1.8976 -7.1304 C.3 1 noname -0.0451 22 C15 -14.9285 -6.6845 -3.3761 C.3 1 noname 0.0818 23 O5 -10.4149 1.6196 -7.3661 O.2 1 noname -0.2899 24 C16 -9.4420 2.1862 -5.1588 C.3 1 noname 0.0901 25 C17 -8.7688 -3.2741 -7.2667 C.3 1 noname -0.0627 26 C18 -9.4614 -1.2137 -8.4985 C.3 1 noname -0.0627 27 C19 -14.1773 -7.1630 -2.2247 C.2 1 noname -0.0434 28 N4 -8.9988 3.3854 -5.8503 N.3 1 noname -0.0663 29 C20 -10.2841 2.6507 -3.9563 C.3 1 noname -0.0227 30 C21 -12.8894 -7.7651 -2.4364 C.2 1 noname -0.0497 31 C22 -14.7291 -6.9890 -0.9087 C.2 1 noname -0.0497 32 C23 -7.5398 3.3594 -5.9263 C.2 1 noname 0.0492 33 C24 -9.4179 3.5014 -3.0252 C.3 1 noname -0.0608 34 C25 -11.4677 3.4830 -4.4535 C.3 1 noname -0.0608 35 C26 -12.1322 -8.1946 -1.3073 C.2 1 noname -0.0585 36 C27 -13.9727 -7.4184 0.2211 C.2 1 noname -0.0585 37 O6 -6.8059 2.4905 -5.4077 O.2 1 noname -0.2901 38 C28 -7.0467 4.5642 -6.7417 C.3 1 noname 0.0853 39 C29 -12.6854 -8.0125 0.0036 C.2 1 noname -0.0611 40 N5 -5.5931 4.5086 -6.7259 N.3 1 noname -0.0581 41 C30 -7.5046 4.5734 -8.2140 C.3 1 noname -0.0408 42 C31 -5.0402 5.5369 -5.8566 C.2 1 noname 0.0574 43 O7 -5.6691 6.1012 -4.9355 O.2 1 noname -0.2817 44 C32 -3.6391 5.8220 -6.2098 C.2 1 noname 0.1035 45 N6 -2.9083 6.7465 -5.5862 N.2 1 noname -0.1225 46 C33 -2.8497 5.2639 -7.1960 C.2 1 noname 0.0659 47 O8 -1.7257 6.7942 -6.0992 O.3 1 noname -0.3066 48 C34 -1.6218 5.9038 -7.1082 C.2 1 noname 0.0996 49 C35 -0.4485 5.6618 -7.9428 C.3 1 noname 0.0590 50 H1 -15.7966 1.7720 -10.8659 H 1 noname 0.1309 51 H2 -14.8024 -0.3952 -8.4384 H 1 noname 0.0398 52 H3 -14.1410 2.2429 -8.9619 H 1 noname 0.0433 53 H4 -15.7273 3.2239 -8.6693 H 1 noname 0.0433 54 H5 -16.4035 1.8126 -7.0430 H 1 noname 0.0287 55 H6 -14.5617 1.4202 -6.9089 H 1 noname 0.0287 56 H7 -16.9981 -0.4951 -6.5514 H 1 noname 0.0293 57 H8 -16.5393 -1.8230 -7.8125 H 1 noname 0.0293 58 H9 -15.1182 -0.9491 -5.2901 H 1 noname 0.0514 59 H10 -13.5326 -2.0385 -7.6225 H 1 noname 0.1316 60 H11 -16.3425 -3.4095 -6.4399 H 1 noname 0.0594 61 H12 -14.1727 -3.0360 -4.3765 H 1 noname 0.0683 62 H13 -11.5308 -0.1846 -7.4365 H 1 noname 0.0566 63 H14 -10.4713 -0.2012 -4.5840 H 1 noname 0.1318 64 H15 -10.7641 -2.4716 -5.5951 H 1 noname 0.0290 65 H16 -11.4064 -2.6014 -7.3657 H 1 noname 0.0290 66 H17 -8.8447 -1.2880 -6.4357 H 1 noname 0.0298 67 H18 -15.9836 -6.6788 -3.1027 H 1 noname 0.0624 68 H19 -14.5941 -7.2493 -4.2463 H 1 noname 0.0624 69 H20 -8.5910 1.6099 -4.7958 H 1 noname 0.0569 70 H21 -8.5742 -3.6837 -6.2754 H 1 noname 0.0233 71 H22 -9.4370 -3.9415 -7.8108 H 1 noname 0.0233 72 H23 -7.8292 -3.1778 -7.8108 H 1 noname 0.0233 73 H24 -9.4836 -1.9706 -9.2825 H 1 noname 0.0233 74 H25 -10.3537 -0.5916 -8.5685 H 1 noname 0.0233 75 H26 -8.5745 -0.5916 -8.6190 H 1 noname 0.0233 76 H27 -9.6001 4.1105 -6.2146 H 1 noname 0.1319 77 H28 -10.6572 1.7846 -3.4097 H 1 noname 0.0318 78 H29 -12.4911 -7.8946 -3.4427 H 1 noname 0.0626 79 H30 -15.7107 -6.5362 -0.7691 H 1 noname 0.0626 80 H31 -9.6583 3.2652 -1.9886 H 1 noname 0.0234 81 H32 -8.3655 3.2875 -3.2118 H 1 noname 0.0234 82 H33 -9.6126 4.5575 -3.2118 H 1 noname 0.0234 83 H34 -12.0220 3.8728 -3.5998 H 1 noname 0.0234 84 H35 -11.1003 4.3126 -5.0576 H 1 noname 0.0234 85 H36 -12.1241 2.8566 -5.0576 H 1 noname 0.0234 86 H37 -11.1522 -8.6521 -1.4433 H 1 noname 0.0622 87 H38 -14.3698 -7.2952 1.2287 H 1 noname 0.0622 88 H39 -7.4136 5.4777 -6.2738 H 1 noname 0.0563 89 H40 -12.1055 -8.3380 0.8672 H 1 noname 0.0622 90 H41 -5.0408 3.8442 -7.2490 H 1 noname 0.1322 91 H42 -7.6143 3.5479 -8.5668 H 1 noname 0.0251 92 H43 -8.4614 5.0894 -8.2937 H 1 noname 0.0251 93 H44 -6.7618 5.0894 -8.8223 H 1 noname 0.0251 94 H45 -3.1362 4.4809 -7.8980 H 1 noname 0.0672 95 H46 0.4188 5.4829 -7.3072 H 1 noname 0.0301 96 H47 -0.6240 4.7893 -8.5721 H 1 noname 0.0301 97 H48 -0.2644 6.5326 -8.5721 H 1 noname 0.0301 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 1 26 21 26 1 27 22 27 1 28 24 28 1 29 24 29 1 30 27 30 2 31 27 31 1 32 28 32 1 33 29 33 1 34 29 34 1 35 30 35 1 36 31 36 2 37 32 37 2 38 32 38 1 39 35 39 2 40 36 39 1 41 38 40 1 42 38 41 1 43 40 42 1 44 42 43 2 45 42 44 1 46 44 45 2 47 44 46 1 48 45 47 1 49 46 48 2 50 47 48 1 51 48 49 1 52 3 50 1 53 4 51 1 54 5 52 1 55 5 53 1 56 6 54 1 57 6 55 1 58 7 56 1 59 7 57 1 60 8 58 1 61 9 59 1 62 10 60 1 63 12 61 1 64 14 62 1 65 16 63 1 66 17 64 1 67 17 65 1 68 21 66 1 69 22 67 1 70 22 68 1 71 24 69 1 72 25 70 1 73 25 71 1 74 25 72 1 75 26 73 1 76 26 74 1 77 26 75 1 78 28 76 1 79 29 77 1 80 30 78 1 81 31 79 1 82 33 80 1 83 33 81 1 84 33 82 1 85 34 83 1 86 34 84 1 87 34 85 1 88 35 86 1 89 36 87 1 90 38 88 1 91 39 89 1 92 40 90 1 93 41 91 1 94 41 92 1 95 41 93 1 96 46 94 1 97 49 95 1 98 49 96 1 99 49 97 1 @SUBSTRUCTURE 1 noname 1