@MOLECULE DB01675 93 95 1 SMALL USER_CHARGES @ATOM 1 S1 16.5908 5.7715 -6.5553 S.3 1 noname -0.0313 2 C1 17.5527 7.1985 -6.7326 C.2 1 noname 0.0913 3 C2 17.6673 4.3346 -6.4266 C.3 1 noname 0.0142 4 O1 17.0007 8.3150 -6.8395 O.2 1 noname -0.2863 5 C3 18.9093 7.1057 -6.7556 C.2 1 noname 0.0274 6 C4 16.8167 3.0725 -6.2699 C.3 1 noname 0.0122 7 C5 19.6487 8.2028 -6.8918 C.2 1 noname -0.0466 8 C6 19.5407 5.8285 -6.6332 C.3 1 noname -0.0360 9 N1 17.6599 1.9470 -6.1690 N.3 1 noname -0.0795 10 C7 17.1309 0.7243 -6.0243 C.2 1 noname 0.0380 11 O2 16.0362 0.5824 -5.4378 O.2 1 noname -0.2965 12 C8 17.8331 -0.4420 -6.5517 C.3 1 noname 0.0342 13 C9 17.0203 -1.7039 -6.2553 C.3 1 noname 0.0110 14 N2 17.6985 -2.8302 -6.7646 N.3 1 noname -0.0705 15 C10 17.1695 -4.0529 -6.6199 C.2 1 noname 0.0521 16 O3 16.4483 -4.3089 -5.6316 O.2 1 noname -0.2866 17 C11 17.4355 -5.0860 -7.6167 C.3 1 noname 0.1345 18 O4 16.9610 -4.6547 -8.8836 O.3 1 noname -0.3831 19 C12 16.7191 -6.3773 -7.2164 C.3 1 noname 0.0236 20 C13 16.9978 -7.4600 -8.2610 C.3 1 noname 0.0706 21 C14 17.2303 -6.8421 -5.8513 C.3 1 noname -0.0547 22 C15 15.2128 -6.1213 -7.1368 C.3 1 noname -0.0547 23 O5 16.3330 -8.6584 -7.8895 O.3 1 noname -0.1470 24 P1 16.6135 -9.7482 -8.9409 P 1 noname 0.0666 25 O6 15.9393 -10.9635 -8.5642 O.2 1 noname -0.1857 26 O7 18.1297 -10.0059 -9.0210 O.3 1 noname -0.0271 27 O8 16.0990 -9.2804 -10.3149 O.3 1 noname -0.1576 28 P2 18.4103 -11.0956 -10.0724 P 1 noname 0.0671 29 O9 19.8280 -11.3366 -10.1474 O.2 1 noname -0.1856 30 O10 17.6892 -12.3954 -9.6695 O.3 1 noname -0.1456 31 O11 17.8957 -10.6279 -11.4465 O.3 1 noname -0.1575 32 C16 17.9479 -13.4002 -10.6390 C.3 1 noname 0.0915 33 C17 17.2315 -14.6915 -10.2388 C.3 1 noname 0.1143 34 O12 15.8464 -14.4561 -10.1655 O.3 1 noname -0.3482 35 C18 17.4512 -15.7526 -11.3192 C.3 1 noname 0.1318 36 C19 15.3027 -15.7528 -10.3441 C.3 1 noname 0.1590 37 O13 18.3108 -16.7663 -10.8193 O.3 1 noname -0.1482 38 C20 16.0573 -16.3323 -11.5427 C.3 1 noname 0.1271 39 N3 13.8753 -15.6965 -10.4079 N.3 1 noname 0.0257 40 P3 19.6642 -16.1446 -10.4277 P 1 noname 0.0165 41 O14 16.1094 -17.7469 -11.4303 O.3 1 noname -0.3856 42 C21 13.0884 -15.1756 -9.4396 C.2 1 noname 0.1238 43 C22 13.0445 -16.0951 -11.4183 C.2 1 noname -0.0362 44 O15 20.5360 -17.1725 -9.9207 O.2 1 noname -0.1963 45 O16 20.3064 -15.4914 -11.6656 O.3 1 noname -0.1643 46 O17 19.4431 -15.0767 -9.3403 O.3 1 noname -0.1643 47 N4 13.3823 -14.6437 -8.2143 N.2 1 noname -0.2441 48 C23 11.7802 -15.2424 -9.9412 C.2 1 noname 0.0254 49 N5 11.7598 -15.8174 -11.1383 N.2 1 noname -0.2172 50 C24 12.3627 -14.1301 -7.4491 C.2 1 noname 0.0503 51 C25 10.7411 -14.7084 -9.1550 C.2 1 noname 0.0729 52 N6 11.0828 -14.1730 -7.9473 N.2 1 noname -0.2575 53 N7 9.4690 -14.7253 -9.5757 N.3 1 noname -0.1031 54 H1 18.1872 4.1842 -7.3728 H 1 noname 0.0398 55 H2 18.2328 4.3865 -5.4962 H 1 noname 0.0398 56 H3 16.2965 3.1300 -5.3137 H 1 noname 0.0441 57 H4 16.2509 2.9276 -7.1902 H 1 noname 0.0441 58 H5 20.7345 8.1247 -6.9477 H 1 noname 0.0542 59 H6 19.1689 9.1799 -6.9477 H 1 noname 0.0542 60 H7 19.6622 5.5828 -5.5783 H 1 noname 0.0281 61 H8 18.9228 5.0702 -7.1141 H 1 noname 0.0281 62 H9 20.5184 5.8590 -7.1141 H 1 noname 0.0281 63 H10 18.6668 2.0182 -6.2012 H 1 noname 0.1309 64 H11 17.8579 -0.3130 -7.6338 H 1 noname 0.0374 65 H12 18.7644 -0.5107 -5.9896 H 1 noname 0.0374 66 H13 16.9956 -1.8461 -5.1749 H 1 noname 0.0438 67 H14 16.0891 -1.6485 -6.8191 H 1 noname 0.0438 68 H15 18.5844 -2.7596 -7.2445 H 1 noname 0.1310 69 H16 18.5136 -5.2141 -7.7129 H 1 noname 0.0704 70 H17 16.7577 -5.4198 -9.4266 H 1 noname 0.2111 71 H18 16.5371 -7.1506 -9.1991 H 1 noname 0.0583 72 H19 18.0616 -7.6953 -8.2278 H 1 noname 0.0583 73 H20 17.2422 -7.9315 -5.8194 H 1 noname 0.0238 74 H21 18.2399 -6.4629 -5.6930 H 1 noname 0.0238 75 H22 16.5730 -6.4629 -5.0688 H 1 noname 0.0238 76 H23 14.9078 -6.0694 -6.0916 H 1 noname 0.0238 77 H24 14.9778 -5.1786 -7.6310 H 1 noname 0.0238 78 H25 14.6795 -6.9334 -7.6310 H 1 noname 0.0238 79 H26 15.8957 -10.0455 -10.8579 H 1 noname 0.2283 80 H27 17.6924 -11.3930 -11.9894 H 1 noname 0.2283 81 H28 17.4972 -13.0363 -11.5623 H 1 noname 0.0605 82 H29 19.0217 -13.5810 -10.5910 H 1 noname 0.0605 83 H30 17.5475 -15.0192 -9.2484 H 1 noname 0.0657 84 H31 17.9520 -15.3991 -12.2205 H 1 noname 0.0671 85 H32 15.4079 -16.3830 -9.4610 H 1 noname 0.0853 86 H33 15.6147 -16.1688 -12.5253 H 1 noname 0.0674 87 H34 16.1185 -17.9941 -10.5027 H 1 noname 0.2107 88 H35 13.3687 -16.5783 -12.3400 H 1 noname 0.1016 89 H36 20.6167 -16.1753 -12.2636 H 1 noname 0.2283 90 H37 19.5268 -15.4806 -8.4734 H 1 noname 0.2283 91 H38 12.5646 -13.6984 -6.4689 H 1 noname 0.1062 92 H39 8.9779 -13.8571 -9.7342 H 1 noname 0.1258 93 H40 9.0012 -15.6063 -9.7342 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 2 16 15 17 1 17 17 18 1 18 17 19 1 19 19 20 1 20 19 21 1 21 19 22 1 22 20 23 1 23 23 24 1 24 24 25 2 25 24 26 1 26 24 27 1 27 26 28 1 28 28 29 2 29 28 30 1 30 28 31 1 31 30 32 1 32 33 32 1 33 33 34 1 34 33 35 1 35 34 36 1 36 35 37 1 37 35 38 1 38 36 39 1 39 36 38 1 40 37 40 1 41 38 41 1 42 39 42 1 43 39 43 1 44 40 44 2 45 40 45 1 46 40 46 1 47 42 47 2 48 42 48 1 49 43 49 2 50 47 50 1 51 48 51 2 52 48 49 1 53 50 52 2 54 51 53 1 55 51 52 1 56 3 54 1 57 3 55 1 58 6 56 1 59 6 57 1 60 7 58 1 61 7 59 1 62 8 60 1 63 8 61 1 64 8 62 1 65 9 63 1 66 12 64 1 67 12 65 1 68 13 66 1 69 13 67 1 70 14 68 1 71 17 69 1 72 18 70 1 73 20 71 1 74 20 72 1 75 21 73 1 76 21 74 1 77 21 75 1 78 22 76 1 79 22 77 1 80 22 78 1 81 27 79 1 82 31 80 1 83 32 81 1 84 32 82 1 85 33 83 1 86 35 84 1 87 36 85 1 88 38 86 1 89 41 87 1 90 43 88 1 91 45 89 1 92 46 90 1 93 50 91 1 94 53 92 1 95 53 93 1 @SUBSTRUCTURE 1 noname 1