59263584 -OEChem-04252406173D 48 47 0 1 0 0 0 0 0999 V2000 5.0745 1.6362 0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 3.0440 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 -2.2713 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -3.2908 1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -0.8637 -1.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 0.9354 -0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0912 -0.4964 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.3402 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 1.7578 -0.9643 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1066 -2.7696 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 1.8890 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -2.8192 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 1.4946 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.6600 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 1.2657 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 -2.2606 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 -0.6488 -0.9026 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4025 1.4296 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 0.0135 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 1.0352 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 0.1919 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 0.4079 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 0.9030 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -0.9989 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -0.4649 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -1.3825 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -0.8504 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 1.2925 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -3.3136 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -3.3127 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 2.3658 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 1.1160 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 3.5560 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 1.0245 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 2.1268 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 0.8071 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -3.2765 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -1.6112 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -1.8680 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -1.6299 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 1.8940 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 0.1640 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 1.1906 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 1.1613 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 -0.3085 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9569 0.3678 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 0.2392 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 -1.3219 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 12 2 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 59263584 > 1.2 > 1 116 16 75 128 54 13 63 118 35 34 25 47 66 82 109 72 62 106 48 68 6 96 71 3 103 98 28 78 55 56 43 86 58 59 77 39 24 37 57 22 127 130 117 21 73 15 129 84 87 17 114 61 104 93 120 10 60 20 26 107 108 101 64 51 27 110 131 94 7 113 41 126 89 70 40 76 49 65 67 69 97 42 115 31 29 100 80 90 53 95 44 132 30 79 46 12 125 38 121 9 92 36 5 52 99 2 119 81 122 88 33 102 32 112 8 91 45 19 111 105 124 14 4 85 18 50 11 83 123 23 74 > 30 1 -0.68 10 0.06 11 -0.29 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 0.42 18 -0.15 19 -0.29 2 -0.68 20 -0.15 22 -0.15 3 -0.43 31 0.15 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.15 48 0.4 5 -0.68 6 0.28 9 0.42 > 11 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 5 donor > 22 > 3 > 0 > 4 > 0 > 0 > 1 > 1 > 03884A6000000001 > 30.0476 > 35.532 > 11135609 187 18267582588365356129 12596602 18 17275108323000428408 13422730 153 18412820283317778551 14251740 57 17632021832169923318 15119646 104 18342459210579582361 15537594 2 18060144275831311083 17134984 74 18337665417097282287 17138139 8 17987509489016369031 17857418 61 17988926673948286285 20028762 73 18130228138723052134 20511986 3 18202557359329785421 20621476 78 18342454825038307633 20645477 70 18187378635330557368 21054139 6 18271526489249848996 21315763 178 18201729439864104865 22224240 67 18271804653767136960 23596394 208 18040716922690150385 25147074 1 18130515120285186097 4098825 35 18334572405511151237 5283384 97 18412263904743486423 5312544 6 18411708698537056484 59682541 52 18261658300230463333 > 423.4 14.49 3.57 1.6 22.88 1.89 -0.05 -0.33 -6.8 -5.47 0.35 1.56 -0.05 -2.07 > 814.885 > 256.8 > 2 5 10 $$$$