@MOLECULE 126937 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 5.6188 3.2545 -3.0763 O.2 1 noname -0.2932 2 C1 4.9662 3.4757 -2.0334 C.2 1 noname 0.0460 3 N1 5.2006 4.6973 -1.2184 N.3 1 noname -0.0652 4 C2 3.8889 2.4963 -1.5414 C.3 1 noname 0.0592 5 C3 6.5168 5.2894 -1.5968 C.3 1 noname 0.0294 6 C4 4.0137 5.6056 -1.2267 C.3 1 noname 0.0294 7 C5 3.9948 0.9955 -1.8141 C.3 1 noname 0.0169 8 C6 3.9187 2.1580 -0.0535 C.3 1 noname 0.0169 9 C7 6.7510 6.7217 -1.0090 C.3 1 noname 0.0600 10 C8 4.2930 7.1420 -1.2900 C.3 1 noname 0.0600 11 N2 3.5807 0.8616 -0.4634 N.3 1 noname -0.0900 12 O2 5.5575 7.4955 -0.6702 O.3 1 noname -0.3786 13 C9 2.6034 0.0699 0.0444 C.2 1 noname 0.0495 14 N3 1.3395 0.5157 -0.1773 N.2 1 noname -0.2422 15 C10 2.8202 -1.1639 0.7112 C.2 1 noname 0.0116 16 C11 0.2330 -0.1733 0.1720 C.2 1 noname 0.0591 17 N4 1.6945 -1.8521 1.0642 N.2 1 noname -0.2344 18 C12 0.4179 -1.4320 0.8168 C.2 1 noname 0.0170 19 C13 -1.0525 0.3201 -0.1158 C.2 1 noname 0.0069 20 C14 -0.6854 -2.2525 1.1806 C.2 1 noname -0.0091 21 C15 -2.2045 -0.4654 0.2307 C.2 1 noname -0.0269 22 C16 -1.9673 -1.7429 0.8699 C.2 1 noname -0.0360 23 C17 -3.5549 0.0331 -0.0643 C.2 1 noname -0.0205 24 C18 -4.7163 -0.7411 0.3024 C.2 1 noname 0.0109 25 C19 -3.7784 1.3057 -0.7226 C.2 1 noname -0.0264 26 C20 -5.9959 -0.2266 0.0084 C.2 1 noname 0.0438 27 C21 -5.0584 1.8400 -1.0264 C.2 1 noname 0.0022 28 N5 -7.2044 -0.7433 0.2436 N.2 1 noname -0.2007 29 C22 -6.1380 1.0149 -0.6298 C.2 1 noname 0.0272 30 C23 -8.0952 0.1496 -0.2353 C.2 1 noname 0.1318 31 O3 -7.4605 1.2270 -0.7711 O.3 1 noname -0.3546 32 N6 -9.4255 -0.0041 -0.1895 N.3 1 noname -0.0643 33 H1 3.0892 3.0631 -2.0183 H 1 noname 0.0424 34 H2 7.2609 4.6362 -1.1410 H 1 noname 0.0459 35 H3 6.4763 5.3963 -2.6808 H 1 noname 0.0459 36 H4 3.4928 5.3560 -2.1511 H 1 noname 0.0459 37 H5 3.5333 5.4263 -0.2649 H 1 noname 0.0459 38 H6 3.2225 0.6414 -2.4969 H 1 noname 0.0443 39 H7 5.0266 0.6677 -1.9411 H 1 noname 0.0443 40 H8 4.9277 2.1826 0.3581 H 1 noname 0.0443 41 H9 3.0955 2.6174 0.4936 H 1 noname 0.0443 42 H10 7.2539 6.5868 -0.0514 H 1 noname 0.0580 43 H11 7.2258 7.3074 -1.7962 H 1 noname 0.0580 44 H12 4.4119 7.4110 -2.3395 H 1 noname 0.0580 45 H13 3.5363 7.6384 -0.6825 H 1 noname 0.0580 46 H14 3.8072 -1.5649 0.9420 H 1 noname 0.0873 47 H15 -1.1539 1.2923 -0.5980 H 1 noname 0.0652 48 H16 -0.5558 -3.2177 1.6702 H 1 noname 0.0646 49 H17 -2.8187 -2.3687 1.1375 H 1 noname 0.0629 50 H18 -4.6275 -1.7078 0.7981 H 1 noname 0.0652 51 H19 -2.9171 1.9078 -1.0118 H 1 noname 0.0630 52 H20 -5.2000 2.8007 -1.5213 H 1 noname 0.0651 53 H21 -10.0273 0.8069 -0.1722 H 1 noname 0.1278 54 H22 -9.8265 -0.9309 -0.1722 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 12 1 14 11 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 18 1 22 18 20 2 23 19 21 1 24 20 22 1 25 21 23 1 26 21 22 2 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 1 32 26 29 2 33 27 29 1 34 28 30 2 35 29 31 1 36 30 32 1 37 30 31 1 38 4 33 1 39 5 34 1 40 5 35 1 41 6 36 1 42 6 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 9 42 1 48 9 43 1 49 10 44 1 50 10 45 1 51 15 46 1 52 19 47 1 53 20 48 1 54 22 49 1 55 24 50 1 56 25 51 1 57 27 52 1 58 32 53 1 59 32 54 1 @SUBSTRUCTURE 1 noname 1