@MOLECULE DB02378 114 115 1 SMALL USER_CHARGES @ATOM 1 O1 -15.6437 -9.7128 -12.0309 O.3 1 noname -0.2163 2 C1 -14.7804 -10.0169 -11.0542 C.2 1 noname 0.0336 3 C2 -16.9894 -10.2215 -11.9054 C.3 1 noname 0.0571 4 O2 -14.1201 -11.1478 -11.2195 O.3 1 noname -0.2268 5 N1 -14.5015 -9.3766 -9.9887 N.2 1 noname -0.1753 6 C3 -17.2506 -11.6986 -11.5064 C.3 1 noname -0.0289 7 C4 -14.9180 -8.1917 -9.4045 C.3 1 noname 0.1208 8 C5 -17.3979 -11.5651 -9.9932 C.3 1 noname -0.0510 9 C6 -13.9555 -8.2329 -8.3156 C.2 1 noname 0.0341 10 C7 -16.4445 -8.1226 -9.0960 C.3 1 noname -0.0166 11 C8 -16.6534 -12.6303 -9.2172 C.3 1 noname -0.0514 12 O3 -12.7162 -8.1403 -8.7605 O.3 1 noname -0.2581 13 N2 -13.9904 -8.3349 -7.0430 N.2 1 noname -0.2136 14 C9 -16.7750 -6.7725 -8.4567 C.3 1 noname -0.0603 15 C10 -16.8215 -9.2493 -8.1320 C.3 1 noname -0.0603 16 C11 -17.2501 -12.6781 -7.8165 C.3 1 noname -0.0334 17 C12 -15.1128 -8.3592 -6.2371 C.3 1 noname 0.1237 18 C13 -16.1106 -12.8380 -6.8192 C.3 1 noname 0.0415 19 C14 -14.9055 -7.0842 -5.6185 C.2 1 noname 0.0321 20 C15 -15.1852 -9.6391 -5.3602 C.3 1 noname 0.0419 21 N3 -16.1075 -11.7272 -6.0004 N.2 1 noname -0.2311 22 O4 -14.6387 -6.0713 -6.4218 O.3 1 noname -0.2584 23 N4 -14.9525 -6.8288 -4.3704 N.2 1 noname -0.2181 24 C16 -15.2196 -10.8524 -6.1494 C.2 1 noname 0.0183 25 C17 -14.5741 -5.5949 -3.8968 C.3 1 noname 0.0788 26 O5 -14.2829 -11.0459 -7.0591 O.3 1 noname -0.2650 27 C18 -13.2471 -5.8414 -3.1340 C.3 1 noname 0.0772 28 C19 -15.7320 -5.0824 -3.0193 C.3 1 noname -0.0257 29 O6 -12.3271 -6.5438 -3.9705 O.3 1 noname -0.3907 30 C20 -12.5039 -4.5645 -2.7070 C.3 1 noname -0.0147 31 C21 -17.0029 -4.9744 -3.8642 C.3 1 noname -0.0450 32 C22 -11.4798 -4.8176 -1.5786 C.3 1 noname 0.0227 33 C23 -18.1529 -4.4654 -2.9927 C.3 1 noname -0.0627 34 C24 -16.7668 -3.9979 -5.0181 C.3 1 noname -0.0627 35 C25 -11.2874 -3.5983 -0.8587 C.2 1 noname 0.0224 36 C26 -10.1083 -5.2261 -2.1378 C.3 1 noname -0.0548 37 O7 -10.1019 -3.0188 -0.8903 O.3 1 noname -0.2642 38 N5 -12.2252 -3.0504 -0.1852 N.2 1 noname -0.2222 39 C27 -11.9959 -1.8467 0.4275 C.3 1 noname 0.1184 40 C28 -12.1295 -2.0196 1.8456 C.2 1 noname 0.0317 41 C29 -12.9879 -0.8192 -0.1480 C.3 1 noname -0.0166 42 O8 -12.6343 -3.1436 2.3192 O.3 1 noname -0.2585 43 N6 -11.7676 -1.1034 2.6547 N.2 1 noname -0.2191 44 C30 -12.7717 -0.6915 -1.6573 C.3 1 noname -0.0603 45 C31 -12.7579 0.5395 0.5169 C.3 1 noname -0.0603 46 C32 -11.8906 -1.2627 4.0175 C.3 1 noname 0.0666 47 C33 -11.5619 -0.0009 4.6846 C.2 1 noname -0.0455 48 C34 -12.6231 0.9300 4.9468 C.2 1 noname -0.0511 49 C35 -10.1994 0.2809 5.0410 C.2 1 noname -0.0511 50 C36 -12.3149 2.1809 5.5651 C.2 1 noname -0.0589 51 C37 -9.8880 1.5312 5.6604 C.2 1 noname -0.0589 52 C38 -10.9518 2.4591 5.9077 C.2 1 noname -0.0612 53 H1 -17.3975 -9.6171 -11.0953 H 1 noname 0.0573 54 H2 -17.3803 -10.1123 -12.9171 H 1 noname 0.0573 55 H3 -13.9029 -11.5199 -10.3617 H 1 noname 0.2220 56 H4 -18.2106 -12.0095 -11.9183 H 1 noname 0.0290 57 H5 -16.3538 -12.2825 -11.7134 H 1 noname 0.0290 58 H6 -14.8048 -7.3047 -10.0279 H 1 noname 0.0645 59 H7 -16.9251 -10.6200 -9.7263 H 1 noname 0.0267 60 H8 -18.4542 -11.7261 -9.7777 H 1 noname 0.0267 61 H9 -17.0242 -8.2319 -10.0126 H 1 noname 0.0324 62 H10 -16.8710 -13.5856 -9.6950 H 1 noname 0.0267 63 H11 -15.6217 -12.2927 -9.1187 H 1 noname 0.0267 64 H12 -12.1115 -8.0951 -8.0162 H 1 noname 0.2196 65 H13 -16.7514 -6.8690 -7.3712 H 1 noname 0.0234 66 H14 -16.0401 -6.0317 -8.7716 H 1 noname 0.0234 67 H15 -17.7690 -6.4549 -8.7716 H 1 noname 0.0234 68 H16 -16.7056 -8.9029 -7.1051 H 1 noname 0.0234 69 H17 -17.8577 -9.5415 -8.3021 H 1 noname 0.0234 70 H18 -16.1698 -10.1063 -8.3021 H 1 noname 0.0234 71 H19 -17.7044 -11.7051 -7.6292 H 1 noname 0.0285 72 H20 -17.8555 -13.5826 -7.7576 H 1 noname 0.0285 73 H21 -16.0685 -8.3738 -6.7612 H 1 noname 0.0646 74 H22 -16.3337 -13.6808 -6.1650 H 1 noname 0.0515 75 H23 -15.1648 -12.8033 -7.3600 H 1 noname 0.0515 76 H24 -14.2547 -9.7006 -4.7959 H 1 noname 0.0380 77 H25 -16.1405 -9.6212 -4.8357 H 1 noname 0.0380 78 H26 -14.4338 -5.2931 -5.8984 H 1 noname 0.2196 79 H27 -14.4252 -4.9054 -4.7277 H 1 noname 0.0579 80 H28 -13.4450 -11.2189 -6.6238 H 1 noname 0.2195 81 H29 -13.4962 -6.4501 -2.2647 H 1 noname 0.0622 82 H30 -15.9214 -5.8474 -2.2663 H 1 noname 0.0292 83 H31 -15.4730 -4.0688 -2.7133 H 1 noname 0.0292 84 H32 -11.6996 -7.0230 -3.4243 H 1 noname 0.2105 85 H33 -11.9262 -4.2489 -3.5757 H 1 noname 0.0301 86 H34 -13.2612 -3.9029 -2.2864 H 1 noname 0.0301 87 H35 -17.2574 -5.9556 -4.2648 H 1 noname 0.0298 88 H36 -11.8627 -5.5725 -0.8919 H 1 noname 0.0388 89 H37 -17.8907 -4.5814 -1.9411 H 1 noname 0.0233 90 H38 -18.3334 -3.4123 -3.2080 H 1 noname 0.0233 91 H39 -19.0538 -5.0399 -3.2080 H 1 noname 0.0233 92 H40 -16.5792 -4.5572 -5.9347 H 1 noname 0.0233 93 H41 -17.6483 -3.3704 -5.1493 H 1 noname 0.0233 94 H42 -15.9045 -3.3704 -4.7924 H 1 noname 0.0233 95 H43 -9.4255 -5.4295 -1.3129 H 1 noname 0.0238 96 H44 -10.2173 -6.1223 -2.7487 H 1 noname 0.0238 97 H45 -9.7092 -4.4164 -2.7487 H 1 noname 0.0238 98 H46 -9.7950 -2.8687 0.0068 H 1 noname 0.2195 99 H47 -10.9544 -1.5783 0.2507 H 1 noname 0.0644 100 H48 -14.0102 -1.1454 0.0431 H 1 noname 0.0324 101 H49 -12.6236 -3.1198 3.2788 H 1 noname 0.2196 102 H50 -12.7082 -1.6852 -2.1006 H 1 noname 0.0234 103 H51 -13.6074 -0.1491 -2.0994 H 1 noname 0.0234 104 H52 -11.8454 -0.1491 -1.8470 H 1 noname 0.0234 105 H53 -12.7778 0.4218 1.6003 H 1 noname 0.0234 106 H54 -11.7885 0.9338 0.2120 H 1 noname 0.0234 107 H55 -13.5435 1.2308 0.2120 H 1 noname 0.0234 108 H56 -12.9454 -1.4706 4.1970 H 1 noname 0.0566 109 H57 -11.1350 -1.9961 4.2989 H 1 noname 0.0566 110 H58 -13.6521 0.6896 4.6793 H 1 noname 0.0626 111 H59 -9.4111 -0.4456 4.8439 H 1 noname 0.0626 112 H60 -13.1018 2.9065 5.7707 H 1 noname 0.0622 113 H61 -8.8618 1.7719 5.9380 H 1 noname 0.0622 114 H62 -10.7146 3.4148 6.3752 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 1 16 13 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 19 22 1 22 19 23 2 23 20 24 1 24 21 24 2 25 25 23 1 26 24 26 1 27 25 27 1 28 25 28 1 29 27 29 1 30 27 30 1 31 28 31 1 32 30 32 1 33 31 33 1 34 31 34 1 35 32 35 1 36 32 36 1 37 35 37 1 38 35 38 2 39 39 38 1 40 39 40 1 41 39 41 1 42 40 42 1 43 40 43 2 44 41 44 1 45 41 45 1 46 43 46 1 47 46 47 1 48 47 48 2 49 47 49 1 50 48 50 1 51 49 51 2 52 50 52 2 53 51 52 1 54 3 53 1 55 3 54 1 56 4 55 1 57 6 56 1 58 6 57 1 59 7 58 1 60 8 59 1 61 8 60 1 62 10 61 1 63 11 62 1 64 11 63 1 65 12 64 1 66 14 65 1 67 14 66 1 68 14 67 1 69 15 68 1 70 15 69 1 71 15 70 1 72 16 71 1 73 16 72 1 74 17 73 1 75 18 74 1 76 18 75 1 77 20 76 1 78 20 77 1 79 22 78 1 80 25 79 1 81 26 80 1 82 27 81 1 83 28 82 1 84 28 83 1 85 29 84 1 86 30 85 1 87 30 86 1 88 31 87 1 89 32 88 1 90 33 89 1 91 33 90 1 92 33 91 1 93 34 92 1 94 34 93 1 95 34 94 1 96 36 95 1 97 36 96 1 98 36 97 1 99 37 98 1 100 39 99 1 101 41 100 1 102 42 101 1 103 44 102 1 104 44 103 1 105 44 104 1 106 45 105 1 107 45 106 1 108 45 107 1 109 46 108 1 110 46 109 1 111 48 110 1 112 49 111 1 113 50 112 1 114 51 113 1 115 52 114 1 @SUBSTRUCTURE 1 noname 1