@MOLECULE 111651 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 4.2121 -3.5502 4.1271 O.3 1 noname -0.3812 2 C1 2.8102 -3.3343 4.1937 C.3 1 noname 0.0597 3 C2 4.6778 -3.2375 2.8226 C.3 1 noname 0.0359 4 C3 2.0912 -4.2511 3.1497 C.3 1 noname -0.0134 5 C4 2.3471 -3.3740 5.6865 C.3 1 noname -0.0134 6 C5 0.6966 -4.8262 3.5842 C.3 1 noname 0.0070 7 C6 1.2956 -4.4771 5.9967 C.3 1 noname 0.0070 8 N1 0.3012 -4.5401 4.9516 N.3 1 noname -0.0899 9 C7 -0.9667 -4.1614 5.2952 C.2 1 noname 0.0559 10 N2 -1.1671 -2.8123 5.4544 N.2 1 noname -0.2414 11 C8 -2.0093 -5.0932 5.5873 C.2 1 noname 0.0211 12 C9 -2.3311 -2.2914 5.9317 C.2 1 noname 0.0406 13 C10 -1.8724 -6.3797 5.4247 C.1 1 noname -0.0116 14 C11 -3.2112 -4.5338 6.0882 C.2 1 noname 0.0305 15 N3 -3.3190 -3.1789 6.2436 N.2 1 noname -0.2628 16 C12 -1.7313 -7.5488 5.2637 C.1 1 noname -0.0264 17 C13 -4.3320 -5.4017 6.4378 C.3 1 noname 0.0410 18 C14 -1.5764 -8.8043 5.0892 C.2 1 noname -0.0258 19 C15 -0.3918 -9.2902 4.4648 C.2 1 noname 0.0130 20 C16 -2.5958 -9.7102 5.5239 C.2 1 noname -0.0243 21 N4 -0.2731 -10.6524 4.3003 N.2 1 noname -0.2633 22 C17 -2.4450 -11.1188 5.3400 C.2 1 noname -0.0315 23 C18 -1.2438 -11.5569 4.7110 C.2 1 noname 0.0173 24 N5 -1.0468 -12.8673 4.5118 N.3 1 noname -0.1209 25 H1 2.6189 -2.3140 3.8611 H 1 noname 0.0603 26 H2 4.8730 -4.1600 2.2757 H 1 noname 0.0529 27 H3 3.9207 -2.6563 2.2962 H 1 noname 0.0529 28 H4 5.5971 -2.6563 2.8945 H 1 noname 0.0529 29 H5 1.8858 -3.6071 2.2947 H 1 noname 0.0306 30 H6 2.7400 -5.1194 3.0346 H 1 noname 0.0306 31 H7 3.2315 -3.6388 6.2661 H 1 noname 0.0306 32 H8 1.8410 -2.4257 5.8670 H 1 noname 0.0306 33 H9 -0.0583 -4.3206 2.9821 H 1 noname 0.0436 34 H10 0.7774 -5.9129 3.5570 H 1 noname 0.0436 35 H11 1.8040 -5.4408 5.9659 H 1 noname 0.0436 36 H12 0.7509 -4.1767 6.8917 H 1 noname 0.0436 37 H13 -2.4654 -1.2171 6.0580 H 1 noname 0.1062 38 H14 -4.4164 -5.4671 7.5226 H 1 noname 0.0296 39 H15 -5.2531 -4.9894 6.0259 H 1 noname 0.0296 40 H16 -4.1633 -6.3967 6.0259 H 1 noname 0.0296 41 H17 0.4070 -8.6335 4.1201 H 1 noname 0.0853 42 H18 -3.4967 -9.3231 6.0002 H 1 noname 0.0637 43 H19 -3.2095 -11.8251 5.6639 H 1 noname 0.0656 44 H20 -1.8376 -13.4911 4.4367 H 1 noname 0.1257 45 H21 -0.1076 -13.2311 4.4367 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 12 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 20 42 1 45 22 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1