@MOLECULE 119527 43 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.4465 -0.0007 -0.0493 O.3 1 noname -0.3536 2 C1 1.8503 1.2992 -0.0764 C.2 1 noname 0.1319 3 C2 0.1010 0.0137 0.0393 C.2 1 noname 0.0326 4 N1 0.7879 2.1277 -0.0238 N.2 1 noname -0.2006 5 N2 3.1271 1.6999 -0.1459 N.3 1 noname -0.0643 6 C3 -0.3044 1.3593 0.0414 C.2 1 noname 0.0411 7 C4 -0.8507 -1.0352 0.1700 C.2 1 noname 0.0172 8 C5 -1.6457 1.7903 0.1347 C.2 1 noname 0.0043 9 C6 -2.2280 -0.6538 0.3289 C.2 1 noname -0.0104 10 C7 -2.5795 0.7411 0.2891 C.2 1 noname -0.0215 11 C8 -3.2796 -1.5988 0.6366 C.2 1 noname -0.0702 12 N3 -4.6275 -1.4761 0.5247 N.3 1 noname -0.1029 13 C9 -3.1231 -2.8432 1.2699 C.2 1 noname 0.0211 14 C10 -5.2461 -2.5242 1.1428 C.2 1 noname -0.0006 15 C11 -5.3760 -0.4884 -0.0613 C.2 1 noname -0.0650 16 N4 -4.3168 -3.3728 1.5656 N.2 1 noname -0.2274 17 C12 -6.6335 -2.6994 1.3356 C.2 1 noname 0.0078 18 C13 -6.8058 -0.5217 0.0414 C.2 1 noname -0.0222 19 C14 -7.3740 -1.6455 0.7657 C.2 1 noname 0.0093 20 C15 -7.6370 0.5166 -0.5440 C.2 1 noname -0.0195 21 C16 -9.0667 0.4495 -0.4102 C.2 1 noname 0.0124 22 C17 -7.0541 1.6246 -1.2676 C.2 1 noname -0.0248 23 C18 -9.8245 1.4762 -0.9985 C.2 1 noname 0.0443 24 C19 -7.7947 2.6657 -1.8658 C.2 1 noname 0.0027 25 N5 -11.1513 1.6378 -1.0140 N.2 1 noname -0.2007 26 C20 -9.1894 2.5192 -1.6859 C.2 1 noname 0.0282 27 C21 -11.3534 2.7806 -1.7096 C.2 1 noname 0.1318 28 O2 -10.1723 3.3216 -2.1206 O.3 1 noname -0.3544 29 N6 -12.5578 3.3111 -1.9615 N.3 1 noname -0.0643 30 H1 3.8702 1.0163 -0.1721 H 1 noname 0.1278 31 H2 3.3464 2.6854 -0.1721 H 1 noname 0.1278 32 H3 -0.5399 -2.0798 0.1494 H 1 noname 0.0658 33 H4 -1.9348 2.8403 0.0914 H 1 noname 0.0646 34 H5 -3.6282 1.0233 0.3826 H 1 noname 0.0630 35 H6 -2.1824 -3.3412 1.5050 H 1 noname 0.0860 36 H7 -4.8484 0.3024 -0.5946 H 1 noname 0.0802 37 H8 -7.0785 -3.5449 1.8602 H 1 noname 0.0659 38 H9 -8.4549 -1.7031 0.8932 H 1 noname 0.0630 39 H10 -9.5640 -0.3600 0.1242 H 1 noname 0.0652 40 H11 -5.9704 1.6794 -1.3702 H 1 noname 0.0630 41 H12 -7.3386 3.4938 -2.4084 H 1 noname 0.0651 42 H13 -12.6592 4.3115 -2.0564 H 1 noname 0.1278 43 H14 -13.3643 2.7106 -2.0564 H 1 noname 0.1278 @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 1 14 11 13 2 15 12 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 14 16 2 20 15 18 2 21 17 19 2 22 18 20 1 23 18 19 1 24 20 21 2 25 20 22 1 26 21 23 1 27 22 24 2 28 23 25 1 29 23 26 2 30 24 26 1 31 25 27 2 32 26 28 1 33 27 29 1 34 27 28 1 35 5 30 1 36 5 31 1 37 7 32 1 38 8 33 1 39 10 34 1 40 13 35 1 41 15 36 1 42 17 37 1 43 19 38 1 44 21 39 1 45 22 40 1 46 24 41 1 47 29 42 1 48 29 43 1 @SUBSTRUCTURE 1 noname 1