@MOLECULE 50148942 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.3583 -3.1679 -1.3169 O.3 1 noname -0.3786 2 C1 3.8770 -1.8444 -1.6441 C.3 1 noname 0.0599 3 C2 1.9078 -3.3639 -1.2490 C.3 1 noname 0.0599 4 C3 3.2139 -0.7270 -0.7763 C.3 1 noname 0.0281 5 C4 1.0776 -2.0951 -0.8739 C.3 1 noname 0.0281 6 N1 1.9352 -1.1314 -0.2125 N.3 1 noname -0.0906 7 C5 1.5831 -0.6970 1.0430 C.2 1 noname 0.0398 8 N2 1.4177 -1.6693 1.9818 N.2 1 noname -0.2536 9 C6 1.3593 0.6487 1.4422 C.2 1 noname -0.0432 10 C7 1.1138 -1.4536 3.2903 C.2 1 noname 0.0637 11 C8 1.0400 0.8562 2.8295 C.2 1 noname 0.0515 12 C9 1.3433 1.7356 0.5191 C.2 1 noname -0.0187 13 N3 0.9658 -0.1697 3.6928 N.2 1 noname -0.2627 14 C10 0.9287 -2.5211 4.2032 C.2 1 noname 0.0074 15 C11 0.7452 2.1322 3.3457 C.2 1 noname 0.0028 16 C12 1.0360 3.0226 1.0240 C.2 1 noname -0.0393 17 C13 0.6271 -2.3026 5.5803 C.2 1 noname 0.0461 18 C14 1.0304 -3.8846 3.8026 C.2 1 noname 0.0461 19 C15 0.7904 3.2036 2.4186 C.2 1 noname -0.0010 20 N4 0.4619 -3.3474 6.4466 N.2 1 noname -0.2253 21 N5 0.8576 -4.9008 4.7017 N.2 1 noname -0.2253 22 N6 0.8406 4.4587 2.9305 N.3 1 noname -0.0069 23 C16 0.5774 -4.6421 6.0170 C.2 1 noname 0.0961 24 C17 2.0340 5.0268 3.2860 C.2 1 noname 0.0396 25 N7 0.4166 -5.6536 6.8811 N.3 1 noname -0.0784 26 C18 2.0663 6.3517 3.8076 C.2 1 noname 0.0423 27 C19 3.2909 4.3396 3.1531 C.2 1 noname -0.0299 28 N8 3.2864 6.8915 4.1474 N.2 1 noname -0.2200 29 C20 0.9773 7.0304 3.9584 C.1 1 noname 0.0964 30 C21 4.5400 4.9021 3.5046 C.2 1 noname -0.0230 31 C22 4.4884 6.2306 4.0165 C.2 1 noname -0.0200 32 N9 0.0096 7.6334 4.0923 N.1 1 noname -0.1703 33 H1 4.9334 -1.8822 -1.3781 H 1 noname 0.0580 34 H2 3.5814 -1.6739 -2.6793 H 1 noname 0.0580 35 H3 1.6262 -3.6339 -2.2668 H 1 noname 0.0580 36 H4 1.7720 -4.0793 -0.4380 H 1 noname 0.0580 37 H5 3.8572 -0.5619 0.0880 H 1 noname 0.0459 38 H6 2.9726 0.1016 -1.4422 H 1 noname 0.0459 39 H7 0.7599 -1.6142 -1.7990 H 1 noname 0.0459 40 H8 0.3373 -2.3848 -0.1281 H 1 noname 0.0459 41 H9 1.5592 1.5874 -0.5390 H 1 noname 0.0631 42 H10 0.4977 2.2811 4.3968 H 1 noname 0.0662 43 H11 0.9887 3.8711 0.3414 H 1 noname 0.0639 44 H12 0.5185 -1.2971 5.9868 H 1 noname 0.0848 45 H13 1.2483 -4.1603 2.7708 H 1 noname 0.0848 46 H14 -0.0192 4.9754 3.0481 H 1 noname 0.1342 47 H15 -0.5079 -5.8974 7.2068 H 1 noname 0.1273 48 H16 1.2198 -6.1721 7.2068 H 1 noname 0.1273 49 H17 3.2972 3.3232 2.7593 H 1 noname 0.0640 50 H18 5.4740 4.3522 3.3893 H 1 noname 0.0639 51 H19 5.3947 6.7566 4.3166 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 11 13 1 17 12 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 19 2 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 2 26 21 23 1 27 22 24 1 28 23 25 1 29 24 26 2 30 24 27 1 31 26 28 1 32 26 29 1 33 27 30 2 34 28 31 2 35 29 32 3 36 30 31 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 12 41 1 46 15 42 1 47 16 43 1 48 17 44 1 49 18 45 1 50 22 46 1 51 25 47 1 52 25 48 1 53 27 49 1 54 30 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1