@MOLECULE 71587033 44 47 1 SMALL USER_CHARGES @ATOM 1 N1 0.4229 3.9041 -1.2863 N.3 1 noname -0.2993 2 C1 1.2305 1.9624 0.8572 C.3 1 noname 0.0222 3 C2 1.3789 1.6485 -0.6929 C.3 1 noname -0.0187 4 C3 0.2259 2.4285 -1.4408 C.3 1 noname 0.0171 5 C4 1.3424 3.5139 1.0971 C.3 1 noname -0.0306 6 C5 1.7141 5.8524 -1.9978 C.3 1 noname -0.0285 7 C6 0.6267 4.4544 0.0823 C.3 1 noname -0.0006 8 C7 1.5128 4.3440 -2.1557 C.3 1 noname 0.0014 9 C8 -1.2113 1.9699 -0.9884 C.3 1 noname 0.0159 10 C9 -0.1409 1.4412 1.3352 C.2 1 noname -0.0558 11 C10 2.8548 6.3127 -2.9077 C.3 1 noname -0.0489 12 C11 1.4015 6.5502 -3.3231 C.3 1 noname -0.0489 13 C12 -1.2807 1.4448 0.4119 C.2 1 noname -0.0559 14 C13 2.5135 1.4375 1.6241 C.3 1 noname -0.0552 15 C14 1.4011 0.1247 -1.0837 C.3 1 noname -0.0602 16 C15 -0.3198 0.8709 2.6458 C.2 1 noname -0.0619 17 C16 -2.5358 0.8731 0.8082 C.2 1 noname -0.0635 18 C17 -1.5566 0.2980 3.0275 C.2 1 noname -0.0682 19 C18 -2.6362 0.3076 2.1181 C.2 1 noname -0.0679 20 H1 2.3420 2.0532 -1.0466 H 1 noname 0.0325 21 H2 0.3021 2.2619 -2.5225 H 1 noname 0.0473 22 H3 1.0103 3.7501 2.1080 H 1 noname 0.0288 23 H4 2.4033 3.7376 0.9842 H 1 noname 0.0288 24 H5 1.6984 6.3670 -1.0371 H 1 noname 0.0316 25 H6 -0.3322 4.7701 0.4935 H 1 noname 0.0431 26 H7 1.2237 5.3634 0.0084 H 1 noname 0.0431 27 H8 1.2646 4.1171 -3.1926 H 1 noname 0.0433 28 H9 2.4302 3.8241 -1.8796 H 1 noname 0.0433 29 H10 -1.9094 2.7995 -1.1004 H 1 noname 0.0332 30 H11 -1.5850 1.1731 -1.6315 H 1 noname 0.0332 31 H12 3.2531 5.4567 -3.4524 H 1 noname 0.0270 32 H13 3.4239 7.1881 -2.5948 H 1 noname 0.0270 33 H14 1.1096 5.8069 -4.0650 H 1 noname 0.0270 34 H15 1.2533 7.6275 -3.3978 H 1 noname 0.0270 35 H16 2.4138 1.6519 2.6882 H 1 noname 0.0239 36 H17 2.6095 0.3616 1.4778 H 1 noname 0.0239 37 H18 3.3999 1.9378 1.2342 H 1 noname 0.0239 38 H19 1.5058 0.0282 -2.1643 H 1 noname 0.0234 39 H20 0.4707 -0.3456 -0.7654 H 1 noname 0.0234 40 H21 2.2421 -0.3643 -0.5920 H 1 noname 0.0234 41 H22 0.4558 0.8801 3.3082 H 1 noname 0.0625 42 H23 -3.3342 0.8701 0.1734 H 1 noname 0.0625 43 H24 -1.6668 -0.1183 3.9521 H 1 noname 0.0622 44 H25 -3.5232 -0.1052 2.4067 H 1 noname 0.0622 @BOND 1 1 4 1 2 1 7 1 3 1 8 1 4 2 3 1 5 2 5 1 6 2 10 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 20 1 11 4 9 1 12 4 21 1 13 5 7 1 14 5 22 1 15 5 23 1 16 6 8 1 17 6 11 1 18 6 12 1 19 6 24 1 20 7 25 1 21 7 26 1 22 8 27 1 23 8 28 1 24 9 13 1 25 9 29 1 26 9 30 1 27 10 13 1 28 10 16 2 29 11 12 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 17 2 35 14 35 1 36 14 36 1 37 14 37 1 38 15 38 1 39 15 39 1 40 15 40 1 41 16 18 1 42 16 41 1 43 17 19 1 44 17 42 1 45 18 19 2 46 18 43 1 47 19 44 1 @SUBSTRUCTURE 1 noname 1