@MOLECULE 178388 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 0.2945 -6.2914 -0.2921 O.2 1 noname -0.2883 2 C1 1.4384 -5.8001 -0.1793 C.2 1 noname 0.0383 3 N1 1.7981 -4.6482 0.6646 N.3 1 noname -0.0608 4 C2 2.6511 -6.2782 -0.8694 C.2 1 noname 0.0422 5 C3 1.7131 -3.3680 -0.0697 C.3 1 noname 0.0353 6 C4 2.1798 -4.7542 2.0178 C.3 1 noname 0.0034 7 C5 3.1689 -5.4257 -1.9002 C.2 1 noname 0.1076 8 C6 3.3355 -7.5102 -0.5712 C.2 1 noname 0.0738 9 C7 2.7837 -3.1865 -1.1774 C.3 1 noname 0.0843 10 C8 3.6969 -4.9303 2.1075 C.3 1 noname -0.0519 11 O2 2.6664 -4.1752 -2.2244 O.3 1 noname -0.2253 12 N2 4.1888 -5.8812 -2.6723 N.2 1 noname -0.2067 13 N3 4.3489 -7.8077 -1.3977 N.2 1 noname -0.2354 14 C9 3.1013 -8.4989 0.4644 C.2 1 noname -0.0273 15 C10 2.6598 -1.7864 -1.7820 C.3 1 noname -0.0342 16 C11 4.1453 -3.4052 -0.5148 C.3 1 noname -0.0342 17 C12 4.7707 -7.0843 -2.4531 C.2 1 noname 0.1041 18 C13 3.9032 -9.7117 0.5497 C.2 1 noname -0.0200 19 C14 2.0723 -8.2469 1.4127 C.2 1 noname -0.0200 20 N4 5.8523 -7.5644 -3.1524 N.3 1 noname -0.0512 21 C15 3.6677 -10.6634 1.5686 C.2 1 noname -0.0248 22 C16 1.8279 -9.1663 2.4368 C.2 1 noname -0.0248 23 C17 7.0690 -6.7727 -3.3855 C.3 1 noname 0.0380 24 C18 5.7695 -8.9507 -3.5810 C.3 1 noname 0.0299 25 C19 2.6291 -10.3766 2.4950 C.2 1 noname -0.0064 26 C20 8.3592 -7.6547 -3.2840 C.3 1 noname 0.0625 27 C21 7.3483 -5.5505 -2.4715 C.3 1 noname -0.0468 28 C22 6.9187 -9.7117 -2.8650 C.3 1 noname 0.0600 29 N5 2.4953 -11.3733 3.4046 N.3 1 noname -0.1235 30 O3 8.1828 -8.9957 -2.7276 O.3 1 noname -0.3783 31 C23 1.2269 -11.5864 3.9421 C.2 1 noname 0.1256 32 O4 0.2932 -10.9071 3.4632 O.2 1 noname -0.2532 33 N6 0.8922 -12.4825 4.9625 N.3 1 noname -0.1021 34 C24 -0.4163 -12.5303 5.3647 C.2 1 noname 0.0228 35 N7 -0.6687 -13.4689 6.3473 N.2 1 noname -0.2201 36 C25 -1.5279 -11.7190 4.8743 C.2 1 noname 0.0083 37 C26 -1.8840 -13.7110 6.9102 C.2 1 noname 0.0323 38 C27 -2.8105 -11.9354 5.4294 C.2 1 noname -0.0033 39 C28 -2.9698 -12.9195 6.4309 C.2 1 noname 0.0316 40 O5 -4.1979 -13.1184 6.9549 O.3 1 noname -0.2701 41 C29 -4.8817 -14.1055 6.1970 C.3 1 noname 0.0424 42 H1 0.7468 -3.4009 -0.5730 H 1 noname 0.0465 43 H2 1.9102 -2.6038 0.6821 H 1 noname 0.0465 44 H3 1.9219 -3.7948 2.4663 H 1 noname 0.0433 45 H4 1.7096 -5.6687 2.3794 H 1 noname 0.0433 46 H5 3.9974 -4.9652 3.1547 H 1 noname 0.0243 47 H6 3.9846 -5.8596 1.6159 H 1 noname 0.0243 48 H7 4.1897 -4.0915 1.6159 H 1 noname 0.0243 49 H8 2.5945 -1.0495 -0.9815 H 1 noname 0.0260 50 H9 3.5347 -1.5777 -2.3975 H 1 noname 0.0260 51 H10 1.7617 -1.7347 -2.3975 H 1 noname 0.0260 52 H11 4.0292 -3.3866 0.5688 H 1 noname 0.0260 53 H12 4.5472 -4.3712 -0.8206 H 1 noname 0.0260 54 H13 4.8295 -2.6137 -0.8206 H 1 noname 0.0260 55 H14 4.6996 -9.9120 -0.1671 H 1 noname 0.0630 56 H15 1.4665 -7.3426 1.3542 H 1 noname 0.0630 57 H16 4.2596 -11.5762 1.6367 H 1 noname 0.0639 58 H17 1.0435 -8.9481 3.1615 H 1 noname 0.0639 59 H18 6.7893 -6.4145 -4.3762 H 1 noname 0.0493 60 H19 4.8192 -9.3300 -3.2053 H 1 noname 0.0459 61 H20 5.9714 -8.9514 -4.6522 H 1 noname 0.0459 62 H21 8.6949 -7.8366 -4.3050 H 1 noname 0.0582 63 H22 9.0208 -7.1606 -2.5726 H 1 noname 0.0582 64 H23 7.2789 -5.8544 -1.4271 H 1 noname 0.0247 65 H24 8.3488 -5.1674 -2.6727 H 1 noname 0.0247 66 H25 6.6135 -4.7709 -2.6727 H 1 noname 0.0247 67 H26 6.5924 -9.8704 -1.8372 H 1 noname 0.0580 68 H27 7.1662 -10.5651 -3.4962 H 1 noname 0.0580 69 H28 3.2976 -11.9275 3.6678 H 1 noname 0.1385 70 H29 1.5792 -13.0809 5.3985 H 1 noname 0.1400 71 H30 -1.4015 -10.9600 4.1022 H 1 noname 0.0657 72 H31 -1.9798 -14.4756 7.6810 H 1 noname 0.0868 73 H32 -3.6656 -11.3511 5.0895 H 1 noname 0.0651 74 H33 -5.3690 -14.8090 6.8721 H 1 noname 0.0535 75 H34 -5.6321 -13.6259 5.5686 H 1 noname 0.0535 76 H35 -4.1689 -14.6394 5.5686 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 40 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 10 46 1 51 10 47 1 52 10 48 1 53 15 49 1 54 15 50 1 55 15 51 1 56 16 52 1 57 16 53 1 58 16 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 26 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 27 66 1 71 28 67 1 72 28 68 1 73 29 69 1 74 33 70 1 75 36 71 1 76 37 72 1 77 38 73 1 78 41 74 1 79 41 75 1 80 41 76 1 @SUBSTRUCTURE 1 noname 1