10851763
  -OEChem-04262409383D

 33 35  0     0  0  0  0  0  0999 V2000
    4.3002   -0.6233    0.0947 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    0.0046    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -2.0756    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    1.6220   -0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    2.9438   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.8538   -0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    3.0796   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.0393    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    1.0946   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -0.6929   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    1.3007    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.1637   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    1.8297    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.9665   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -0.4662    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.0703   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -1.2179   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -1.0998    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -2.6031   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -2.4851    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -3.2367    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -1.6618   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    1.8905    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.7355   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    2.8113    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -0.4657   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    1.0212   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.4507   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.7391   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.5279    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -3.1880   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -2.9786    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -4.3151    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10851763

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
4
1
7
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.2
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.13
15 0.05
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 0.59
5 -0.42
6 -0.34
8 -0.01
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 4 6 14 cation
5 4 5 6 7 14 rings
6 15 17 18 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A595B300000002

> <PUBCHEM_MMFF94_ENERGY>
61.5644

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197754688866841506
10616163 171 18410577271181708590
107951 10 17678751037738057955
10906281 52 18129676196591273653
11370993 144 17346050990941545410
11552529 35 17846501481977383130
11578080 2 17202462563551055129
12363563 72 18192432089582404547
12500047 106 18265046946894499204
12553582 1 18265904729183672534
12616971 3 17023188189464928284
12633257 1 17774181087791517963
12714826 92 18342750619193123728
13004483 165 18127960013801633719
13140716 1 18341054120138764545
13257819 101 16372686212642015805
13544653 18 18191584374633152583
13583140 156 13542474158814805646
13760787 19 18188779349241534460
13911987 19 17109591420458316837
14790565 3 17908430151536169544
14844126 61 18409438198283219459
14965852 173 18410854356458911684
15042514 8 18409172112885856257
15422964 175 17976819019290637307
18927931 339 18411983568265828046
20281475 54 18261109665065591350
221490 88 18340490070969062360
2306618 200 18060703900931581819
23557571 272 18200888292025460404
23558518 356 18114748238810837976
23559900 14 18338786927046525064
23728640 28 18337389332030033499
3084891 72 17908418061149944481
5104073 3 18342168961021440992
5309563 4 18120942973110843227
5364581 5 18269816766608553040
559249 180 18118678816965657058
633830 44 17023478438985900208
81228 2 18336538413373314713
8809292 202 18411418380085611249
9709674 26 18342175523198900542

> <PUBCHEM_SHAPE_MULTIPOLES>
404.36
8.77
3.41
1.12
10.85
0.68
0.02
-4.27
-0.04
-4.06
0.04
0.03
-0.5
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.073

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$