@MOLECULE DB01865 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 5.1290 3.4548 -0.5852 O.2 1 noname -0.2976 2 C1 3.9264 3.7719 -0.7103 C.2 1 noname 0.0191 3 N1 2.7753 2.9600 -0.3864 N.3 1 noname -0.0686 4 C2 3.4136 5.0048 -1.2003 C.2 1 noname 0.0288 5 C3 3.2934 1.6932 0.1095 C.3 1 noname 0.0442 6 C4 1.4197 3.3230 -0.5235 C.3 1 noname -0.0050 7 C5 4.2370 5.9729 -1.5828 C.2 1 noname -0.0153 8 C6 2.1418 0.8499 0.4355 C.2 1 noname -0.0931 9 C7 3.8347 7.1958 -2.0685 C.2 1 noname -0.0462 10 N2 1.2096 0.4839 -0.4653 N.3 1 noname -0.0634 11 C8 1.8463 0.3938 1.7218 C.2 1 noname -0.0286 12 C9 4.8301 8.1492 -2.4447 C.2 1 noname 0.0024 13 C10 2.4536 7.5516 -2.2124 C.2 1 noname -0.0351 14 C11 0.2910 -0.2388 0.1932 C.2 1 noname -0.0852 15 C12 1.2010 0.8001 -1.8393 C.3 1 noname -0.0671 16 C13 0.6527 -0.2959 1.5573 C.2 1 noname -0.0328 17 N3 4.3649 9.3545 -2.9237 N.2 1 noname -0.2671 18 C14 1.9918 8.8001 -2.7085 C.2 1 noname -0.0353 19 C15 -0.8740 -0.8918 -0.3091 C.2 1 noname -0.0431 20 C16 -0.1385 -0.9858 2.5227 C.2 1 noname -0.0409 21 C17 3.0411 9.6919 -3.0601 C.2 1 noname 0.0215 22 C18 -1.6739 -1.5860 0.6476 C.2 1 noname -0.0510 23 C19 -1.3164 -1.6265 2.0359 C.2 1 noname -0.0543 24 N4 2.7279 10.9028 -3.5410 N.3 1 noname -0.1200 25 H1 2.3477 5.2159 -1.2860 H 1 noname 0.0675 26 H2 3.8215 1.2166 -0.7164 H 1 noname 0.0499 27 H3 3.8167 1.9031 1.0423 H 1 noname 0.0499 28 H4 0.9739 3.4424 0.4639 H 1 noname 0.0399 29 H5 1.3489 4.2633 -1.0702 H 1 noname 0.0399 30 H6 0.8885 2.5439 -1.0702 H 1 noname 0.0399 31 H7 5.3006 5.7519 -1.4932 H 1 noname 0.0631 32 H8 2.4147 0.5417 2.6400 H 1 noname 0.0646 33 H9 5.9017 7.9644 -2.3693 H 1 noname 0.0846 34 H10 1.6996 6.8195 -1.9235 H 1 noname 0.0630 35 H11 1.1973 -0.1198 -2.4239 H 1 noname 0.0436 36 H12 0.3095 1.3824 -2.0725 H 1 noname 0.0436 37 H13 2.0894 1.3824 -2.0838 H 1 noname 0.0436 38 H14 0.9355 9.0493 -2.8094 H 1 noname 0.0656 39 H15 -1.1383 -0.8620 -1.3661 H 1 noname 0.0642 40 H16 0.1419 -1.0215 3.5754 H 1 noname 0.0629 41 H17 -2.5767 -2.0957 0.3110 H 1 noname 0.0623 42 H18 -1.9569 -2.1584 2.7395 H 1 noname 0.0622 43 H19 3.4566 11.5782 -3.7222 H 1 noname 0.1257 44 H20 1.7630 11.1401 -3.7222 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 7 9 1 9 8 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 1 14 10 15 1 15 11 16 1 16 12 17 1 17 13 18 2 18 14 19 1 19 14 16 2 20 16 20 1 21 17 21 2 22 18 21 1 23 19 22 2 24 20 23 2 25 21 24 1 26 22 23 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 23 42 1 45 24 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1