@MOLECULE FDBD01709 138 141 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.7358 0.6995 1.0383 C.3 1 UNK 0.0013 2 C1 -1.8472 0.0215 -0.3433 C.3 1 UNK 0.1034 3 N -0.6776 -0.8099 -0.5637 N.am 1 UNK -0.3024 4 C2 -3.1104 -0.7902 -0.4327 C.2 1 UNK 0.2343 5 O -3.0593 -2.0013 -0.5768 O.2 1 UNK -0.2738 6 C3 0.4665 -0.2263 -0.9689 C.2 1 UNK 0.2308 7 N1 -4.2613 -0.0956 -0.3403 N.am 1 UNK -0.3024 8 C4 -5.5341 -0.7933 -0.3654 C.3 1 UNK 0.1002 9 C5 -6.6518 0.2067 -0.2720 C.2 1 UNK 0.2340 10 C6 -5.6287 -1.7611 0.8320 C.3 1 UNK -0.0169 11 C7 -6.7498 -2.7906 0.5973 C.3 1 UNK -0.0044 12 S -8.0994 -2.4023 1.7498 S.3 1 UNK -0.1641 13 C8 -9.2671 -3.6849 1.2097 C.3 1 UNK -0.0181 14 N2 -7.8913 -0.2727 -0.4852 N.am 1 UNK -0.3021 15 O1 -6.4158 1.3770 -0.0139 O.2 1 UNK -0.2738 16 C9 -9.0226 0.6248 -0.3493 C.3 1 UNK 0.1045 17 C10 -10.2965 -0.1544 -0.1922 C.2 1 UNK 0.2343 18 N3 -11.3648 0.5417 0.2436 N.am 1 UNK -0.3022 19 O2 -10.3213 -1.3476 -0.4483 O.2 1 UNK -0.2738 20 C11 -9.1159 1.5714 -1.5608 C.3 1 UNK 0.0138 21 C12 -9.7651 2.8546 -1.1327 C.2 1 UNK 0.0440 22 O3 -9.0384 3.7332 -0.5968 O.co2 1 UNK -0.5497 23 O4 -11.0000 2.9918 -1.3430 O.co2 1 UNK -0.5497 24 C13 -12.6324 -0.1422 0.4237 C.3 1 UNK 0.1031 25 C14 -13.5777 0.7474 1.1835 C.2 1 UNK 0.2311 26 C15 -13.2078 -0.5535 -0.9466 C.3 1 UNK -0.0007 27 C16 -14.0741 -1.7938 -0.7670 C.ar 1 UNK -0.0451 28 N4 -13.1944 1.1140 2.4195 N.am 1 UNK -0.3278 29 O5 -14.6345 1.1086 0.6907 O.2 1 UNK -0.2740 30 C17 -15.4593 -1.6679 -0.6321 C.ar 1 UNK -0.0585 31 C18 -16.2488 -2.8071 -0.4560 C.ar 1 UNK -0.0615 32 C19 -15.6540 -4.0711 -0.4176 C.ar 1 UNK -0.0617 33 C20 -14.2698 -4.1965 -0.5597 C.ar 1 UNK -0.0615 34 C21 -13.4793 -3.0576 -0.7361 C.ar 1 UNK -0.0585 35 C22 1.6517 -1.1317 -1.1322 C.3 1 UNK 0.0882 36 N5 2.8163 -0.5212 -0.5200 N.am 1 UNK -0.3052 37 C23 3.8977 -1.2844 -0.2750 C.2 1 UNK 0.2338 38 C24 5.0821 -0.5747 0.3164 C.3 1 UNK 0.1001 39 N6 6.0035 -1.5185 0.9247 N.am 1 UNK -0.3024 40 C25 -2.8716 1.7004 1.2237 C.ar 1 UNK -0.0201 41 C26 -3.2009 2.7359 0.3537 C.ar 1 UNK 0.0029 42 C27 -4.3043 3.3796 0.8967 C.ar 1 UNK 0.0467 43 N7 -4.6227 2.7602 2.0484 N.ar 1 UNK -0.3604 44 C28 -3.7772 1.7351 2.2886 C.ar 1 UNK 0.0060 45 C29 -2.6233 3.1413 -0.8495 C.ar 1 UNK -0.0523 46 C30 -3.2087 4.2384 -1.4919 C.ar 1 UNK -0.0611 47 C31 -4.3253 4.8882 -0.9490 C.ar 1 UNK -0.0598 48 C32 -4.8953 4.4709 0.2595 C.ar 1 UNK -0.0378 49 O6 0.5769 0.9677 -1.1980 O.2 1 UNK -0.2741 50 O7 3.9469 -2.4825 -0.5039 O.2 1 UNK -0.2738 51 C33 5.7810 0.2639 -0.7719 C.3 1 UNK -0.0169 52 C34 5.1041 1.6429 -0.8753 C.3 1 UNK -0.0044 53 S1 3.9808 1.6179 -2.3036 S.3 1 UNK -0.1641 54 C35 2.9768 3.0623 -1.8497 C.3 1 UNK -0.0181 55 C36 7.0510 -1.0503 1.6314 C.2 1 UNK 0.2343 56 C37 7.9441 -2.0890 2.2496 C.3 1 UNK 0.1035 57 C38 9.2446 -1.4754 2.8124 C.3 1 UNK -0.0007 58 O8 7.2895 0.1382 1.7780 O.2 1 UNK -0.2738 59 N8 8.2417 -3.1171 1.2677 N.am 1 UNK -0.2991 60 C39 8.7641 -4.2887 1.6776 C.2 1 UNK 0.2621 61 C40 10.2812 -1.3531 1.6991 C.ar 1 UNK -0.0449 62 C41 11.3043 -2.2987 1.5999 C.ar 1 UNK -0.0550 63 C42 12.2200 -2.2230 0.5476 C.ar 1 UNK -0.0169 64 C43 12.1274 -1.1987 -0.4016 C.ar 1 UNK 0.1547 65 C44 11.1249 -0.2340 -0.2717 C.ar 1 UNK -0.0169 66 C45 10.2055 -0.3058 0.7779 C.ar 1 UNK -0.0550 67 O9 13.0174 -1.1197 -1.4763 O.3 1 UNK -0.3605 68 S2 14.0748 -2.3644 -1.6596 S.3 1 UNK 0.0425 69 O10 14.9592 -2.4458 -0.4985 O.co2 1 UNK -0.2589 70 O11 14.8747 -2.1322 -2.8461 O.2 1 UNK -0.3360 71 O12 13.3503 -3.6119 -1.8110 O.2 1 UNK -0.3360 72 O13 8.9888 -4.5547 2.8478 O.2 1 UNK -0.2696 73 C46 9.0765 -5.2872 0.5978 C.3 1 UNK 0.0583 74 N9 9.7089 -6.4887 1.1623 N.4 1 UNK 0.2276 75 C47 7.7937 -5.6927 -0.1533 C.3 1 UNK 0.0385 76 C48 7.4083 -4.6127 -1.1225 C.2 1 UNK 0.0476 77 O14 8.0631 -4.5160 -2.1945 O.co2 1 UNK -0.5496 78 O15 6.4442 -3.8623 -0.8166 O.co2 1 UNK -0.5496 79 H -1.7923 -0.0458 1.8039 H 1 UNK 0.0337 80 H1 -0.8005 1.2154 1.1010 H 1 UNK 0.0337 81 H2 -1.8895 0.7712 -1.1055 H 1 UNK 0.0598 82 H3 -0.7201 -1.7829 -0.4195 H 1 UNK 0.1495 83 H4 -4.2390 0.8850 -0.2558 H 1 UNK 0.1495 84 H5 -5.6105 -1.3465 -1.2781 H 1 UNK 0.0595 85 H6 -5.8409 -1.2041 1.7206 H 1 UNK 0.0296 86 H7 -4.6975 -2.2774 0.9377 H 1 UNK 0.0296 87 H8 -6.3833 -3.7784 0.7837 H 1 UNK 0.0377 88 H9 -7.0948 -2.7474 -0.4146 H 1 UNK 0.0377 89 H10 -10.1627 -3.6198 1.7916 H 1 UNK 0.0340 90 H11 -8.8242 -4.6497 1.3435 H 1 UNK 0.0340 91 H12 -9.5022 -3.5407 0.1759 H 1 UNK 0.0340 92 H13 -8.0278 -1.2167 -0.7293 H 1 UNK 0.1495 93 H14 -8.8764 1.2175 0.5295 H 1 UNK 0.0598 94 H15 -11.2864 1.5037 0.4377 H 1 UNK 0.1495 95 H16 -9.7018 1.1126 -2.3297 H 1 UNK 0.0348 96 H17 -8.1348 1.7721 -1.9377 H 1 UNK 0.0348 97 H18 -12.4882 -1.0362 0.9938 H 1 UNK 0.0598 98 H19 -12.4067 -0.7699 -1.6221 H 1 UNK 0.0336 99 H20 -13.7972 0.2451 -1.3463 H 1 UNK 0.0336 100 H21 -12.3338 0.8012 2.7811 H 1 UNK 0.1450 101 H22 -13.7744 1.6952 2.9627 H 1 UNK 0.1450 102 H23 -15.8986 -0.7346 -0.6625 H 1 UNK 0.0620 103 H24 -17.2716 -2.7151 -0.3542 H 1 UNK 0.0618 104 H25 -16.2373 -4.9120 -0.2843 H 1 UNK 0.0618 105 H26 -13.8310 -5.1302 -0.5344 H 1 UNK 0.0618 106 H27 -12.4571 -3.1500 -0.8434 H 1 UNK 0.0620 107 H28 1.8384 -1.2901 -2.1738 H 1 UNK 0.0558 108 H29 1.4510 -2.0699 -0.6584 H 1 UNK 0.0558 109 H30 2.8159 0.4355 -0.2875 H 1 UNK 0.1492 110 H31 4.7422 0.0820 1.0898 H 1 UNK 0.0595 111 H32 5.8645 -2.4877 0.8220 H 1 UNK 0.1495 112 H33 -5.3696 3.0190 2.6352 H 1 UNK 0.1653 113 H34 -3.7958 1.0996 3.1015 H 1 UNK 0.0810 114 H35 -1.8039 2.6558 -1.2468 H 1 UNK 0.0624 115 H36 -2.8104 4.5752 -2.3824 H 1 UNK 0.0618 116 H37 -4.7360 5.6912 -1.4506 H 1 UNK 0.0618 117 H38 -5.7166 4.9495 0.6614 H 1 UNK 0.0638 118 H39 5.7070 -0.2406 -1.7126 H 1 UNK 0.0296 119 H40 6.8116 0.3923 -0.5145 H 1 UNK 0.0296 120 H41 5.8463 2.4015 -1.0114 H 1 UNK 0.0377 121 H42 4.5586 1.8551 0.0204 H 1 UNK 0.0377 122 H43 2.2260 3.2232 -2.5949 H 1 UNK 0.0340 123 H44 3.6044 3.9263 -1.7834 H 1 UNK 0.0340 124 H45 2.5086 2.8881 -0.9035 H 1 UNK 0.0340 125 H46 7.4254 -2.5250 3.0777 H 1 UNK 0.0598 126 H47 9.6283 -2.1052 3.5876 H 1 UNK 0.0336 127 H48 9.0348 -0.5039 3.2086 H 1 UNK 0.0336 128 H49 8.0634 -2.9591 0.3125 H 1 UNK 0.1497 129 H50 11.3836 -3.0510 2.3018 H 1 UNK 0.0621 130 H51 12.9701 -2.9274 0.4696 H 1 UNK 0.0655 131 H52 11.0632 0.5365 -0.9555 H 1 UNK 0.0655 132 H53 9.4717 0.4137 0.8724 H 1 UNK 0.0621 133 H54 9.7560 -4.8238 -0.0866 H 1 UNK 0.0952 134 H55 9.0663 -6.9359 1.8161 H 1 UNK 0.2002 135 H56 10.5635 -6.2247 1.6525 H 1 UNK 0.2002 136 H57 9.9356 -7.1390 0.4099 H 1 UNK 0.2002 137 H58 7.0009 -5.8377 0.5505 H 1 UNK 0.0385 138 H59 7.9709 -6.6015 -0.6895 H 1 UNK 0.0385 @BOND 1 1 40 1 2 1 2 1 3 2 3 1 4 2 4 1 5 3 6 am 6 4 5 2 7 4 7 am 8 6 35 1 9 6 49 2 10 7 8 1 11 8 9 1 12 8 10 1 13 9 14 am 14 9 15 2 15 10 11 1 16 11 12 1 17 12 13 1 18 14 16 1 19 16 17 1 20 16 20 1 21 17 18 am 22 17 19 2 23 20 21 1 24 21 22 ar 25 21 23 ar 26 18 24 1 27 24 25 1 28 24 26 1 29 25 28 am 30 25 29 2 31 26 27 1 32 27 30 ar 33 27 34 ar 34 30 31 ar 35 31 32 ar 36 32 33 ar 37 33 34 ar 38 35 36 1 39 36 37 am 40 37 50 2 41 37 38 1 42 38 39 1 43 38 51 1 44 39 55 am 45 40 41 ar 46 40 44 ar 47 41 42 ar 48 41 45 ar 49 42 43 ar 50 42 48 ar 51 43 44 ar 52 45 46 ar 53 46 47 ar 54 47 48 ar 55 51 52 1 56 52 53 1 57 53 54 1 58 55 58 2 59 55 56 1 60 56 57 1 61 56 59 1 62 57 61 1 63 59 60 am 64 60 72 2 65 61 62 ar 66 61 66 ar 67 62 63 ar 68 63 64 ar 69 64 65 ar 70 64 67 1 71 65 66 ar 72 67 68 1 73 68 69 1 74 68 70 2 75 68 71 2 76 60 73 1 77 73 74 1 78 73 75 1 79 75 76 1 80 76 77 ar 81 76 78 ar 82 1 79 1 83 1 80 1 84 2 81 1 85 3 82 1 86 7 83 1 87 8 84 1 88 10 85 1 89 10 86 1 90 11 87 1 91 11 88 1 92 13 89 1 93 13 90 1 94 13 91 1 95 14 92 1 96 16 93 1 97 18 94 1 98 20 95 1 99 20 96 1 100 24 97 1 101 26 98 1 102 26 99 1 103 28 100 1 104 28 101 1 105 30 102 1 106 31 103 1 107 32 104 1 108 33 105 1 109 34 106 1 110 35 107 1 111 35 108 1 112 36 109 1 113 38 110 1 114 39 111 1 115 43 112 1 116 44 113 1 117 45 114 1 118 46 115 1 119 47 116 1 120 48 117 1 121 51 118 1 122 51 119 1 123 52 120 1 124 52 121 1 125 54 122 1 126 54 123 1 127 54 124 1 128 56 125 1 129 57 126 1 130 57 127 1 131 59 128 1 132 62 129 1 133 63 130 1 134 65 131 1 135 66 132 1 136 73 133 1 137 74 134 1 138 74 135 1 139 74 136 1 140 75 137 1 141 75 138 1