@MOLECULE 118952 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.4304 0.0273 -0.0138 O.3 1 noname -0.3540 2 C1 1.8101 1.3282 -0.0651 C.2 1 noname 0.1318 3 C2 0.0916 0.0603 0.0866 C.2 1 noname 0.0300 4 N1 0.7412 2.1522 0.0012 N.2 1 noname -0.2014 5 N2 3.0803 1.7426 -0.1682 N.3 1 noname -0.0643 6 C3 -0.3545 1.3914 0.0943 C.2 1 noname 0.0403 7 C4 -0.8056 -1.0187 0.1709 C.2 1 noname 0.0108 8 C5 -1.7166 1.7741 0.1811 C.2 1 noname 0.0014 9 C6 -2.2042 -0.7425 0.2635 C.2 1 noname -0.0194 10 C7 -2.6125 0.6640 0.2639 C.2 1 noname -0.0283 11 C8 -3.1161 -1.9011 0.3499 C.2 1 noname -0.0368 12 C9 -4.4850 -1.5999 0.4120 C.2 1 noname -0.0210 13 C10 -2.7778 -3.3069 0.3798 C.2 1 noname -0.0348 14 C11 -5.5479 -2.5214 0.5048 C.2 1 noname 0.0103 15 C12 -3.7581 -4.3427 0.4704 C.2 1 noname -0.0102 16 C13 -5.1226 -3.9155 0.5316 C.2 1 noname 0.0355 17 C14 -6.9476 -2.1209 0.5695 C.2 1 noname -0.0129 18 N3 -6.1072 -4.8628 0.6209 N.2 1 noname -0.2478 19 C15 -7.4610 -0.7140 0.5486 C.2 1 noname -0.0200 20 C16 -7.8567 -3.2322 0.6604 C.2 1 noname -0.0198 21 C17 -7.4482 -4.5912 0.6862 C.2 1 noname -0.0028 22 C18 -8.8733 -0.3863 0.6159 C.2 1 noname -0.0115 23 C19 -6.5660 0.4215 0.4585 C.2 1 noname -0.0115 24 C20 -9.3327 0.9645 0.5935 C.2 1 noname 0.0016 25 C21 -7.0072 1.7615 0.4355 C.2 1 noname 0.0016 26 N4 -8.3688 1.9514 0.5046 N.2 1 noname -0.2520 27 H1 3.8302 1.0672 -0.2070 H 1 noname 0.1278 28 H2 3.2876 2.7303 -0.2070 H 1 noname 0.1278 29 H3 -0.4273 -2.0410 0.1646 H 1 noname 0.0657 30 H4 -2.0414 2.8146 0.1839 H 1 noname 0.0646 31 H5 -3.6733 0.9051 0.3315 H 1 noname 0.0629 32 H6 -4.7494 -0.5428 0.3854 H 1 noname 0.0636 33 H7 -1.7294 -3.6011 0.3316 H 1 noname 0.0629 34 H8 -3.4813 -5.3968 0.4916 H 1 noname 0.0645 35 H9 -8.9266 -3.0310 0.7132 H 1 noname 0.0645 36 H10 -8.1564 -5.4169 0.7553 H 1 noname 0.0839 37 H11 -9.6147 -1.1823 0.6856 H 1 noname 0.0645 38 H12 -5.4898 0.2569 0.4046 H 1 noname 0.0645 39 H13 -10.3877 1.2342 0.6429 H 1 noname 0.0839 40 H14 -6.3276 2.6109 0.3673 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 11 1 12 9 10 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 20 21 2 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 5 27 1 32 5 28 1 33 7 29 1 34 8 30 1 35 10 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 20 35 1 40 21 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1