24979324 -OEChem-04192422553D 63 66 0 1 0 0 0 0 0999 V2000 3.9858 1.5134 0.5630 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 2.1877 1.4335 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -4.6773 -0.1395 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -3.3138 -1.8191 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 -3.8510 -0.6901 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -2.9170 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 0.6772 -2.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 2.2447 1.8044 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 1.2869 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 2.2113 -0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 -0.5561 -0.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 1.9917 -1.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.8951 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 3.3000 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 2.5872 -2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 2.3563 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 1.6484 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 1.7253 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 0.1488 -0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9279 1.0379 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 -1.5161 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -1.2491 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 0.9133 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -0.0540 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 -2.2482 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 -1.9863 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 0.7304 1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.1347 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -0.2123 2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.3736 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 1.6483 2.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 2.4980 2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -1.4512 2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -2.5319 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -3.5294 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 3.7278 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 3.3955 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 4.3005 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 3.5340 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 2.1707 -3.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 2.7725 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 1.3837 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 0.6504 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 1.5622 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -0.5813 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 0.4438 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 1.6304 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 2.9148 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -1.0283 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -2.2491 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -1.9645 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -0.5570 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 -3.0068 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 -1.5631 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6974 -1.2921 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 -2.5520 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -0.0259 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.0240 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 0.6150 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 1.6836 3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 3.2863 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -1.5736 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -3.4886 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 32 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 18 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 24979324 > 1.4 > 1 92 107 20 75 132 43 123 102 148 66 95 13 57 131 156 127 94 138 97 145 53 93 54 119 140 155 133 35 151 104 58 15 108 78 32 71 41 69 110 51 113 84 122 28 30 36 118 45 7 116 52 120 19 82 105 101 76 80 135 49 115 47 48 62 70 98 129 112 25 86 64 103 27 2 59 136 24 128 23 143 44 89 42 126 142 46 106 87 83 77 56 11 117 121 40 90 73 22 60 16 65 141 29 149 85 10 91 55 109 88 33 79 96 139 74 134 154 14 12 50 144 39 17 146 100 68 37 153 9 147 8 137 3 67 114 21 4 111 81 150 125 18 34 72 63 26 6 124 61 130 99 38 152 5 31 > 41 1 1.45 10 -0.85 11 -0.81 12 -0.73 13 0.06 16 0.36 17 0.36 18 0.57 19 0.45 2 -0.08 20 0.3 21 0.27 22 0.27 23 -0.14 24 -0.01 25 0.28 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.11 33 -0.15 34 -0.15 35 1.16 4 -0.34 48 0.37 5 -0.34 57 0.15 58 0.15 59 0.15 6 -0.56 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 -0.65 9 -0.65 > 11.4 > 10 1 11 cation 1 12 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 23 27 31 32 rings 6 10 13 14 15 16 17 rings 6 24 28 29 30 33 34 rings 6 6 11 21 22 25 26 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017D277C00000001 > 52.05 > 50.765 > 10928967 22 17898857837758942195 11421498 54 18131072687805925712 11488393 25 18191302677330901730 11513181 2 18202009797985982895 12596599 1 18265891359044945443 12596602 18 18201719612609964984 13383661 66 18336841882518748098 133893 2 17823440308322436157 1361 2 17533208906817944537 14114206 34 16299801819269762901 14114207 22 15607663385759687721 14251757 17 16951663918574623391 150020 26 15266234509513441222 15219462 58 17845067645821711249 15399243 27 17822846468574703483 15721738 202 18412545439881654475 17909252 39 17968927730123537229 17974551 9 16985737602850429850 19319366 153 17914321627100277680 1979834 28 18263920106347354358 20764821 26 17386560237640256240 20775530 9 18335141929935902411 21792965 20 16340635457155042639 238 59 17532095075431717257 25222932 49 17415830551727064375 255183 313 17904165430406988792 35225 105 16964666978801611788 354706 35 17243592076457641733 3737641 26 18266466417028158124 3886686 26 17983309131708215095 463206 1 17899412279772078667 > 667.74 11.13 5.11 2.91 9.58 4 0.57 8.17 -0.18 -3.46 -1.31 0.77 -1.69 -1.34 > 1390.169 > 382.1 > 2 5 10 $$$$