@MOLECULE 50300067 76 82 1 SMALL USER_CHARGES @ATOM 1 O1 8.1768 0.6163 -8.9562 O.2 1 noname -0.2522 2 C1 9.0498 0.1044 -8.2225 C.2 1 noname 0.0503 3 O2 10.1007 0.8432 -7.8074 O.3 1 noname -0.2025 4 N1 8.9426 -1.1777 -7.8480 N.3 1 noname -0.0285 5 C2 9.9556 2.2439 -7.6240 C.3 1 noname 0.0467 6 C3 9.9993 -1.7795 -6.9661 C.3 1 noname 0.0099 7 C4 7.7694 -1.9865 -8.3170 C.3 1 noname 0.0099 8 C5 10.1188 -3.3226 -7.0707 C.3 1 noname -0.0190 9 C6 7.4340 -3.1766 -7.3840 C.3 1 noname -0.0190 10 C7 8.7176 -4.0197 -7.0915 C.3 1 noname 0.0498 11 N2 8.7151 -5.1160 -7.9880 N.3 1 noname 0.0477 12 N3 8.7309 -5.1063 -9.2941 N.2 1 noname -0.2883 13 C8 8.6175 -6.3696 -7.5719 C.2 1 noname 0.1132 14 C9 8.6189 -6.3538 -9.7851 C.2 1 noname 0.0335 15 N4 8.5731 -6.8628 -6.3120 N.2 1 noname -0.2427 16 C10 8.5543 -7.1882 -8.6745 C.2 1 noname -0.0166 17 C11 8.4732 -8.1997 -6.1035 C.2 1 noname 0.0746 18 C12 8.4590 -8.5753 -8.5028 C.2 1 noname 0.0577 19 N5 8.4249 -9.0069 -7.2104 N.2 1 noname -0.2582 20 C13 8.4302 -8.7233 -4.7894 C.2 1 noname -0.0180 21 N6 8.4411 -9.5116 -9.4797 N.3 1 noname -0.0864 22 C14 8.3424 -10.1433 -4.6853 C.2 1 noname -0.0118 23 C15 8.4877 -7.8442 -3.6509 C.2 1 noname -0.0118 24 C16 7.3770 -10.5180 -9.4256 C.3 1 noname 0.0310 25 C17 9.5387 -9.4956 -10.4467 C.3 1 noname 0.0310 26 C18 8.3263 -10.6995 -3.4045 C.2 1 noname -0.0218 27 C19 8.4555 -8.3911 -2.3556 C.2 1 noname -0.0218 28 C20 7.6929 -11.7414 -10.3508 C.3 1 noname 0.0713 29 C21 9.6048 -10.8238 -11.2718 C.3 1 noname 0.0713 30 C22 8.3760 -9.8059 -2.2603 C.2 1 noname -0.0033 31 O3 9.1306 -11.9074 -10.4352 O.3 1 noname -0.3721 32 C23 7.3153 -11.4578 -11.8150 C.3 1 noname -0.0229 33 C24 8.5894 -10.8385 -12.4288 C.3 1 noname -0.0229 34 N7 8.3374 -10.2017 -0.9679 N.3 1 noname -0.1234 35 C25 7.6534 -11.3819 -0.6772 C.2 1 noname 0.1210 36 O4 7.0374 -11.9463 -1.6070 O.2 1 noname -0.2543 37 N8 7.6137 -11.9716 0.5860 N.3 1 noname -0.1180 38 C26 6.9199 -13.1316 0.7169 C.2 1 noname 0.0128 39 C27 6.8990 -13.6405 2.0468 C.2 1 noname 0.0221 40 C28 6.2207 -13.8839 -0.3067 C.2 1 noname -0.0159 41 N9 6.2122 -14.8063 2.2389 N.2 1 noname -0.2473 42 C29 5.5135 -15.0885 -0.0957 C.2 1 noname -0.0194 43 C30 5.5519 -15.5121 1.2614 C.2 1 noname -0.0041 44 H1 9.9322 2.4703 -6.5581 H 1 noname 0.0536 45 H2 10.7969 2.7599 -8.0867 H 1 noname 0.0536 46 H3 9.0264 2.5766 -8.0867 H 1 noname 0.0536 47 H4 10.9413 -1.3734 -7.3345 H 1 noname 0.0437 48 H5 9.6746 -1.5654 -5.9478 H 1 noname 0.0437 49 H6 6.9166 -1.3090 -8.2752 H 1 noname 0.0437 50 H7 8.0777 -2.4163 -9.2701 H 1 noname 0.0437 51 H8 10.5773 -3.5248 -8.0387 H 1 noname 0.0299 52 H9 10.6116 -3.6498 -6.1552 H 1 noname 0.0299 53 H10 7.1195 -2.7440 -6.4342 H 1 noname 0.0299 54 H11 6.7545 -3.8222 -7.9404 H 1 noname 0.0299 55 H12 8.6176 -4.4053 -6.0769 H 1 noname 0.0528 56 H13 8.5876 -6.6259 -10.8401 H 1 noname 0.0865 57 H14 8.2890 -10.7876 -5.5629 H 1 noname 0.0630 58 H15 8.5557 -6.7629 -3.7698 H 1 noname 0.0630 59 H16 7.3773 -10.8767 -8.3963 H 1 noname 0.0462 60 H17 6.4949 -10.0208 -9.8291 H 1 noname 0.0462 61 H18 9.2931 -8.6910 -11.1398 H 1 noname 0.0462 62 H19 10.4454 -9.4383 -9.8444 H 1 noname 0.0462 63 H20 8.2771 -11.7836 -3.3023 H 1 noname 0.0639 64 H21 8.4904 -7.7527 -1.4728 H 1 noname 0.0639 65 H22 7.2029 -12.6243 -9.9404 H 1 noname 0.0616 66 H23 10.6315 -10.9755 -11.6049 H 1 noname 0.0616 67 H24 7.1391 -12.4155 -12.3048 H 1 noname 0.0294 68 H25 6.5377 -10.6939 -11.8162 H 1 noname 0.0294 69 H26 8.3665 -9.8039 -12.6895 H 1 noname 0.0294 70 H27 8.9617 -11.5243 -13.1899 H 1 noname 0.0294 71 H28 8.7944 -9.6464 -0.2588 H 1 noname 0.1385 72 H29 8.0768 -11.5679 1.3877 H 1 noname 0.1385 73 H30 7.3917 -13.1544 2.8889 H 1 noname 0.0856 74 H31 6.2275 -13.5089 -1.3302 H 1 noname 0.0640 75 H32 4.9973 -15.6292 -0.8890 H 1 noname 0.0639 76 H33 5.0474 -16.4280 1.5692 H 1 noname 0.0839 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 28 32 1 36 29 33 1 37 29 31 1 38 30 34 1 39 32 33 1 40 34 35 1 41 35 36 2 42 35 37 1 43 37 38 1 44 38 39 2 45 38 40 1 46 39 41 1 47 40 42 2 48 41 43 2 49 42 43 1 50 5 44 1 51 5 45 1 52 5 46 1 53 6 47 1 54 6 48 1 55 7 49 1 56 7 50 1 57 8 51 1 58 8 52 1 59 9 53 1 60 9 54 1 61 10 55 1 62 14 56 1 63 22 57 1 64 23 58 1 65 24 59 1 66 24 60 1 67 25 61 1 68 25 62 1 69 26 63 1 70 27 64 1 71 28 65 1 72 29 66 1 73 32 67 1 74 32 68 1 75 33 69 1 76 33 70 1 77 34 71 1 78 37 72 1 79 39 73 1 80 40 74 1 81 42 75 1 82 43 76 1 @SUBSTRUCTURE 1 noname 1