@MOLECULE 76962710 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9804 -2.1274 0.3420 O.3 1 noname -0.3720 2 N1 -2.9335 -0.1478 0.3572 N.3 1 noname -0.3003 3 C1 -3.7631 0.9063 0.9615 C.3 1 noname -0.0016 4 C2 -3.5731 -0.1803 -0.9588 C.3 1 noname -0.0016 5 C3 -5.0183 -0.4312 -0.5680 C.3 1 noname -0.0392 6 C4 -5.2015 0.5123 0.6288 C.3 1 noname -0.0392 7 C5 -1.5087 0.2317 0.2672 C.3 1 noname 0.0288 8 C6 -0.7021 -0.9249 -0.3626 C.3 1 noname 0.0952 9 C7 0.7330 -0.5695 -0.4864 C.2 1 noname -0.0418 10 C8 -0.2412 -3.1948 -0.2329 C.3 1 noname 0.0478 11 C9 -0.5408 -4.4893 0.5256 C.3 1 noname -0.0272 12 C10 0.2556 -5.6394 -0.0938 C.3 1 noname -0.0449 13 C11 1.6577 -0.9280 0.5510 C.2 1 noname -0.0486 14 C12 1.2060 0.1358 -1.6658 C.2 1 noname -0.0486 15 C13 -0.0440 -6.9339 0.6647 C.3 1 noname -0.0627 16 C14 1.7514 -5.3303 -0.0042 C.3 1 noname -0.0627 17 C15 3.0405 -0.6043 0.4242 C.2 1 noname -0.0583 18 C16 2.5831 0.4631 -1.8001 C.2 1 noname -0.0583 19 C17 3.4787 0.0824 -0.7475 C.2 1 noname -0.0610 20 H1 -3.4886 0.7998 -1.4282 H 1 noname 0.0430 21 H2 -3.1503 -0.9213 -1.6372 H 1 noname 0.0430 22 H3 -3.6259 0.9014 2.0428 H 1 noname 0.0430 23 H4 -3.5054 1.8642 0.5098 H 1 noname 0.0430 24 H5 -5.7565 1.3959 0.3133 H 1 noname 0.0280 25 H6 -5.7072 -0.0172 1.4363 H 1 noname 0.0280 26 H7 -5.6740 -0.1188 -1.3807 H 1 noname 0.0280 27 H8 -5.1421 -1.4657 -0.2476 H 1 noname 0.0280 28 H9 -1.4086 1.1236 -0.3515 H 1 noname 0.0461 29 H10 -1.1274 0.4367 1.2675 H 1 noname 0.0461 30 H11 -1.0802 -1.1237 -1.3585 H 1 noname 0.0668 31 H12 -0.5259 -3.3122 -1.2785 H 1 noname 0.0566 32 H13 0.8244 -2.9746 -0.1691 H 1 noname 0.0566 33 H14 -1.6065 -4.7095 0.4618 H 1 noname 0.0292 34 H15 -0.2561 -4.3719 1.5712 H 1 noname 0.0292 35 H16 -0.0291 -5.7568 -1.1394 H 1 noname 0.0298 36 H17 1.3243 -1.4163 1.3822 H 1 noname 0.0626 37 H18 0.5476 0.3968 -2.3999 H 1 noname 0.0626 38 H19 0.5234 -7.7533 0.2234 H 1 noname 0.0233 39 H20 -1.1096 -7.1541 0.6008 H 1 noname 0.0233 40 H21 0.2407 -6.8166 1.7103 H 1 noname 0.0233 41 H22 2.3188 -6.1497 -0.4455 H 1 noname 0.0233 42 H23 1.9649 -4.4081 -0.5446 H 1 noname 0.0233 43 H24 2.0361 -5.2130 1.0414 H 1 noname 0.0233 44 H25 3.7034 -0.8586 1.1565 H 1 noname 0.0622 45 H26 2.9252 0.9565 -2.6247 H 1 noname 0.0622 46 H27 4.4684 0.3114 -0.8396 H 1 noname 0.0622 @BOND 1 8 1 1 2 1 10 1 3 2 3 1 4 2 4 1 5 2 7 1 6 3 6 1 7 3 22 1 8 3 23 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 30 1 22 9 13 2 23 9 14 1 24 10 11 1 25 10 31 1 26 10 32 1 27 11 12 1 28 11 33 1 29 11 34 1 30 12 15 1 31 12 16 1 32 12 35 1 33 13 17 1 34 13 36 1 35 14 18 2 36 14 37 1 37 15 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 16 43 1 43 17 19 2 44 17 44 1 45 18 19 1 46 18 45 1 47 19 46 1 @SUBSTRUCTURE 1 noname 1