@MOLECULE 35595 77 82 1 SMALL USER_CHARGES @ATOM 1 O1 1.1175 -1.1233 5.1384 O.2 1 noname -0.2522 2 C1 1.7974 -1.8745 4.4063 C.2 1 noname 0.0503 3 O2 2.5093 -2.8841 4.9508 O.3 1 noname -0.2025 4 N1 1.8198 -1.6776 3.0810 N.3 1 noname -0.0285 5 C2 2.0559 -3.5110 6.1415 C.3 1 noname 0.0467 6 C3 2.6394 -2.5853 2.2114 C.3 1 noname 0.0099 7 C4 1.0250 -0.5527 2.4865 C.3 1 noname 0.0099 8 C5 3.0586 -1.9797 0.8463 C.3 1 noname -0.0190 9 C6 0.6672 -0.7548 0.9916 C.3 1 noname -0.0190 10 C7 1.9527 -1.0958 0.1690 C.3 1 noname 0.0498 11 N2 2.5639 0.0586 -0.4143 N.3 1 noname 0.0477 12 N3 2.6046 1.2733 0.0691 N.2 1 noname -0.2883 13 C8 3.1974 0.0274 -1.5929 C.2 1 noname 0.1132 14 C9 3.2488 2.1145 -0.7738 C.2 1 noname 0.0335 15 N4 3.4707 -0.9923 -2.4593 N.2 1 noname -0.2427 16 C10 3.6225 1.3174 -1.8513 C.2 1 noname -0.0167 17 C11 4.1575 -0.7764 -3.6251 C.2 1 noname 0.0746 18 C12 4.3272 1.5490 -3.0448 C.2 1 noname 0.0576 19 N5 4.5360 0.5037 -3.8730 N.2 1 noname -0.2583 20 C13 4.5151 -1.7844 -4.5723 C.2 1 noname -0.0180 21 N6 4.9333 2.6968 -3.3899 N.3 1 noname -0.0868 22 C14 5.3062 -1.4643 -5.7443 C.2 1 noname -0.0118 23 C15 4.0740 -3.1338 -4.3544 C.2 1 noname -0.0118 24 C16 4.2482 3.7350 -4.1181 C.3 1 noname 0.0281 25 C17 6.3581 2.7410 -3.1893 C.3 1 noname 0.0281 26 C18 5.6431 -2.4734 -6.6906 C.2 1 noname -0.0218 27 C19 4.4025 -4.1560 -5.2921 C.2 1 noname -0.0218 28 C20 5.1143 4.3561 -5.2750 C.3 1 noname 0.0599 29 C21 7.0657 2.8242 -4.5763 C.3 1 noname 0.0599 30 C22 5.1781 -3.8071 -6.4427 C.2 1 noname -0.0033 31 O3 6.3712 3.6537 -5.5730 O.3 1 noname -0.3786 32 N7 5.4829 -4.7674 -7.3262 N.3 1 noname -0.1235 33 C23 5.6440 -4.4604 -8.6206 C.2 1 noname 0.1200 34 O4 5.5100 -3.2782 -9.0039 O.2 1 noname -0.2544 35 N8 5.9488 -5.4207 -9.5040 N.3 1 noname -0.1263 36 C24 6.1100 -5.1137 -10.7984 C.2 1 noname -0.0204 37 C25 6.4262 -6.1098 -11.7148 C.2 1 noname -0.0309 38 C26 5.9610 -3.7991 -11.2246 C.2 1 noname -0.0309 39 C27 6.5933 -5.7914 -13.0575 C.2 1 noname -0.0417 40 C28 6.1281 -3.4806 -12.5673 C.2 1 noname -0.0417 41 C29 6.4443 -4.4767 -13.4837 C.2 1 noname -0.0423 42 C30 6.6199 -4.1422 -14.8940 C.3 1 noname 0.0683 43 O5 5.3732 -4.2509 -15.5650 O.3 1 noname -0.3915 44 H1 2.1013 -4.5935 6.0222 H 1 noname 0.0536 45 H2 2.6909 -3.2103 6.9749 H 1 noname 0.0536 46 H3 1.0274 -3.2103 6.3415 H 1 noname 0.0536 47 H4 3.5620 -2.7503 2.7680 H 1 noname 0.0437 48 H5 1.9828 -3.4250 1.9837 H 1 noname 0.0437 49 H6 0.0813 -0.5508 3.0319 H 1 noname 0.0437 50 H7 1.6822 0.3158 2.5315 H 1 noname 0.0437 51 H8 3.8871 -1.3068 1.0674 H 1 noname 0.0299 52 H9 3.2103 -2.8313 0.1832 H 1 noname 0.0299 53 H10 0.0217 -1.6318 0.9443 H 1 noname 0.0299 54 H11 0.3069 0.2073 0.6274 H 1 noname 0.0299 55 H12 1.5551 -1.6592 -0.6752 H 1 noname 0.0528 56 H13 3.4246 3.1794 -0.6213 H 1 noname 0.0865 57 H14 5.6541 -0.4459 -5.9171 H 1 noname 0.0630 58 H15 3.4860 -3.3839 -3.4713 H 1 noname 0.0630 59 H16 3.4005 3.2268 -4.5778 H 1 noname 0.0459 60 H17 4.0788 4.5165 -3.3775 H 1 noname 0.0459 61 H18 6.5477 3.6714 -2.6539 H 1 noname 0.0459 62 H19 6.6172 1.7863 -2.7316 H 1 noname 0.0459 63 H20 6.2359 -2.2335 -7.5733 H 1 noname 0.0639 64 H21 4.0681 -5.1811 -5.1329 H 1 noname 0.0639 65 H22 4.5320 4.2589 -6.1913 H 1 noname 0.0580 66 H23 5.4347 5.3408 -4.9346 H 1 noname 0.0580 67 H24 8.0167 3.3317 -4.4141 H 1 noname 0.0580 68 H25 7.0492 1.8194 -4.9984 H 1 noname 0.0580 69 H26 5.5912 -5.7227 -7.0165 H 1 noname 0.1385 70 H27 6.0571 -6.3759 -9.1943 H 1 noname 0.1385 71 H28 6.5430 -7.1407 -11.3806 H 1 noname 0.0639 72 H29 5.7130 -3.0179 -10.5060 H 1 noname 0.0639 73 H30 6.8413 -6.5725 -13.7761 H 1 noname 0.0626 74 H31 6.0113 -2.4497 -12.9015 H 1 noname 0.0626 75 H32 6.9036 -3.0910 -14.9440 H 1 noname 0.0614 76 H33 7.2684 -4.9030 -15.3284 H 1 noname 0.0614 77 H34 4.6661 -4.3125 -14.9185 H 1 noname 0.2105 @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 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 41 42 1 48 42 43 1 49 5 44 1 50 5 45 1 51 5 46 1 52 6 47 1 53 6 48 1 54 7 49 1 55 7 50 1 56 8 51 1 57 8 52 1 58 9 53 1 59 9 54 1 60 10 55 1 61 14 56 1 62 22 57 1 63 23 58 1 64 24 59 1 65 24 60 1 66 25 61 1 67 25 62 1 68 26 63 1 69 27 64 1 70 28 65 1 71 28 66 1 72 29 67 1 73 29 68 1 74 32 69 1 75 35 70 1 76 37 71 1 77 38 72 1 78 39 73 1 79 40 74 1 80 42 75 1 81 42 76 1 82 43 77 1 @SUBSTRUCTURE 1 noname 1