70557978 -OEChem-05052417163D 41 41 0 1 0 0 0 0 0999 V2000 0.6150 -0.8473 -2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -0.9539 -2.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -0.7086 -0.2274 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6267 -2.0728 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -2.5993 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 0.0374 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -1.7051 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -0.8557 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 1.4277 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.6680 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.2285 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -0.3364 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 1.0110 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 2.1129 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 0.0170 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 1.4075 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 1.8282 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 2.2263 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 1.9076 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 -0.0721 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -2.8264 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -1.9904 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -2.8520 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -3.5472 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -1.4325 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 1.9904 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -1.7476 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -0.1656 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -0.8548 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 -1.4960 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 0.8454 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 1.5894 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 3.1956 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 -0.5314 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 1.9409 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 2.1182 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 -0.9323 -3.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 2.8333 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 0.8801 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 2.0092 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 2.6076 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 3 0 0 0 7 25 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 15 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 70557978 > 1 > 3 58 101 11 60 33 100 96 10 93 104 97 50 72 110 9 56 80 52 77 49 23 81 61 66 109 27 4 86 14 53 87 112 36 41 59 85 73 64 88 107 90 44 15 22 40 99 30 35 17 106 39 68 1 65 18 31 71 5 95 24 111 57 83 105 75 54 78 51 62 91 28 12 8 74 6 29 13 84 89 103 20 63 46 38 42 67 92 7 2 82 32 76 19 102 34 43 26 25 98 55 37 108 70 94 48 21 45 79 47 16 69 > 28 1 -0.65 10 -0.15 11 -0.29 12 0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.29 18 -0.29 19 0.14 2 -0.57 25 0.15 26 0.15 27 0.15 3 0.2 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 5 0.14 6 -0.14 7 -0.29 8 0.66 9 -0.15 > 8 > 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 8 anion 4 11 12 13 17 hydrophobe 4 3 4 5 7 hydrophobe 6 6 9 10 14 15 16 rings > 19 > 0 > 1 > 1 > 1 > 0 > 1 > 1 > 0434A11A00000003 > 29.4589 > 35.58 > 11578080 2 17459180782027231533 12035759 4 17701514394677240613 12173636 292 18268704090272783890 12633257 1 17458060469524662000 12788726 201 17108214806029530654 14251757 17 14692576554146468599 14251764 38 18043243544809334013 14787075 74 18189895512410726803 17859628 37 17905325130661763532 18219364 16 17677871527220000070 20775530 9 11099224081966817552 21041028 32 17543055789544078626 21475661 188 17897437290390124141 21524375 3 18273500087015420513 21756936 100 18196654210523523112 23227448 37 18413102875033783475 23526113 38 13686297980461706546 23557571 272 16630237138517053626 23558518 356 17625247998640068697 23559900 14 17842293471179907047 2637199 183 18261409870394517404 31174 14 17604142628041822498 474 4 18333168370898545674 49207404 50 18261968400399330427 5312544 6 17971478648185566553 539174 4 18187348957301194322 7097593 13 18264201422458124914 > 379.27 7.96 2.77 1.82 1.16 0.07 1.47 3.9 -3.58 -1.28 -0.2 -0.39 -0.13 -1.47 > 758.353 > 221.7 > 2 5 10 $$$$