5280899
-OEChem-09032120313D
98 99 0 1 0 0 0 0 0999 V2000
14.8482 -2.4543 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2598 1.4474 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0852 -1.9694 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5476 -1.0971 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4582 -2.5665 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9545 -0.5275 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6189 -1.8692 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9464 0.9864 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1159 -0.4228 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4561 -0.4479 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6327 -0.3933 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0166 1.3963 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2754 0.2787 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6896 0.6665 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0580 -2.5309 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7148 -2.4809 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2302 -0.8367 2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6446 -2.6260 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8216 0.2307 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1550 -1.0957 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3950 1.7843 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7013 1.3346 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5058 1.3441 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9969 -0.4171 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2281 2.0555 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6545 -0.9980 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2666 3.5644 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5490 -2.5059 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 1.4352 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5153 -0.2731 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7050 2.0229 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 -0.7466 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 1.3129 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 0.0901 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1985 1.8439 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 -0.2912 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0407 3.3435 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -1.7636 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 0.9630 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 0.6044 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 1.2544 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 0.3547 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6013 -2.4887 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4933 -3.6436 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6802 -0.8244 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3386 -0.9639 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5531 -1.9826 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6358 1.4660 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0689 -0.2635 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3195 0.1136 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5185 1.2458 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8444 2.4780 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1088 -3.6252 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0290 -2.2697 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2442 -2.1445 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3658 -2.0550 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8009 -3.5723 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6826 -2.2302 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1163 0.2319 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2989 -1.3289 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0259 -1.2233 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5257 -3.0392 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7785 -3.1616 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7308 -2.8691 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1025 -0.2055 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1508 -2.1783 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6229 2.3048 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4080 2.1330 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3367 2.1110 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2247 1.7322 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9509 0.6517 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2109 2.1763 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8231 -3.3949 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8402 1.1778 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1870 1.7736 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0026 0.6675 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2862 3.9274 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6538 3.9652 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9283 3.9852 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1076 -2.9168 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9789 -2.9137 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5482 -2.9274 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0248 0.3446 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 0.8130 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 3.1072 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9594 -1.8115 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 0.2257 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 1.1638 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 3.7823 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 3.6799 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 3.7742 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -2.2408 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -2.2460 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -2.0297 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 -0.1034 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 1.6631 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 2.3016 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -0.6810 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 73 1 0 0 0 0
2 8 1 0 0 0 0
2 74 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
6 8 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 11 1 0 0 0 0
7 47 1 0 0 0 0
8 12 1 0 0 0 0
8 48 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
19 23 2 0 0 0 0
19 65 1 0 0 0 0
20 24 2 0 0 0 0
20 66 1 0 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
21 69 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
23 25 1 0 0 0 0
23 75 1 0 0 0 0
24 26 1 0 0 0 0
24 76 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
28 80 1 0 0 0 0
28 81 1 0 0 0 0
28 82 1 0 0 0 0
29 31 1 0 0 0 0
29 83 1 0 0 0 0
30 32 1 0 0 0 0
30 84 1 0 0 0 0
31 33 2 0 0 0 0
31 85 1 0 0 0 0
32 34 2 0 0 0 0
32 86 1 0 0 0 0
33 35 1 0 0 0 0
33 87 1 0 0 0 0
34 36 1 0 0 0 0
34 88 1 0 0 0 0
35 37 1 0 0 0 0
35 39 2 0 0 0 0
36 38 1 0 0 0 0
36 40 2 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
39 41 1 0 0 0 0
39 95 1 0 0 0 0
40 42 1 0 0 0 0
40 96 1 0 0 0 0
41 42 2 0 0 0 0
41 97 1 0 0 0 0
42 98 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5280899
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
34
22
56
1
19
7
58
30
29
55
35
21
10
37
52
26
67
40
45
28
5
13
57
47
27
64
43
18
3
31
48
11
53
60
44
14
6
59
33
66
61
65
25
50
42
9
20
62
24
49
46
23
39
38
54
63
32
2
51
8
16
17
15
36
41
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.68
10 -0.14
11 0.14
12 0.14
13 -0.28
14 -0.28
19 -0.15
2 -0.68
20 -0.15
21 0.14
22 0.14
23 -0.15
24 -0.15
25 -0.14
26 -0.14
27 0.14
28 0.14
29 -0.15
3 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.14
36 -0.14
37 0.14
38 0.14
39 -0.15
4 0.14
40 -0.15
41 -0.15
42 -0.15
65 0.15
66 0.15
7 0.28
73 0.4
74 0.4
75 0.15
76 0.15
8 0.28
83 0.15
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
9 -0.14
95 0.15
96 0.15
97 0.15
98 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 28 hydrophobe
1 37 hydrophobe
1 38 hydrophobe
3 3 15 16 hydrophobe
3 4 17 18 hydrophobe
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
42
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0050948300000004
> <PUBCHEM_MMFF94_ENERGY>
120.0869
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.899
> <PUBCHEM_SHAPE_FINGERPRINT>
12013929 2 18333729135394277145
12559415 86 17749383738037492669
12559415 90 17847061081962146889
15219723 13 18412263943673154867
15343295 29 18413385425060586501
15538507 75 18343867727175356535
21362035 211 18412262874601624022
3092352 35 18059856212834042287
3991529 128 13406794419403995985
54131252 152 17846494860509229407
9663363 56 13830137195461151681
> <PUBCHEM_SHAPE_MULTIPOLES>
852.6
94.18
3.19
0.98
44.72
0.15
0.03
-32.53
3.5
-9.43
-0.09
2.04
-0.12
3.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
1729.753
> <PUBCHEM_SHAPE_VOLUME>
495.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$