8256713
  -OEChem-04262417013D

 40 43  0     0  0  0  0  0  0999 V2000
    3.1016    1.5584   -1.6299 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.8280    2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    3.3379   -0.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -1.3503    1.8018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.5099   -0.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    0.3509    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.7609   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -2.2790    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -1.8456   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.0259    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    2.1777   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.5602   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    1.1657   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -3.6123    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -2.7743   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    2.1260   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -4.5280    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -4.1098   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.9494    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.4671   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    2.0992    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.0034    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.4856   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269   -0.7208    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.5979    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.2658   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -1.6672    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    3.6099   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -3.9455    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.4630   -2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -5.5670    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -4.8237   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    1.5054    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.6452   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    2.4191    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -0.1866    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.0448   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -1.4630    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    1.4862    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.8649   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256713

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
24
8
10
29
31
16
28
11
17
6
23
2
14
30
21
12
5
20
9
25
7
15
13
27
4
26
19
18
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
10 0.63
11 0.47
12 -0.11
13 0.09
14 -0.15
15 -0.15
16 -0.01
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 -0.63
6 0.44
7 0.03
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 16 21 25 26 rings
6 13 19 20 22 23 24 rings
6 4 5 6 8 9 10 rings
6 8 9 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
007DFCC900000001

> <PUBCHEM_MMFF94_ENERGY>
84.3038

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18059871575224945081
11488393 25 18337113358574366538
11578080 2 16735506352849611388
12553582 1 17473547949959044719
12592029 89 18408606967713659888
12788726 201 17399796498049734354
12839892 36 18337941350964405056
13681431 1 18049996697490966838
13911987 19 18116153449073202677
14251757 17 15984543445958162318
14863182 85 18262535795955093639
14866123 147 18267011950884425922
15209289 33 18058453269312343781
1813 80 17765438647453629547
19591789 44 18193554690885571295
20028762 73 17983024632953871551
20197701 30 18339353175523663000
20567600 347 18408045129898487086
20602899 9 18270697475026320208
20775438 99 17612550525167256717
20905425 154 18116991092265635180
22956985 138 18115304454229483986
23419403 2 17394218323295288896
23557571 272 16898760594403161970
23559900 14 17978492158065482901
3383291 50 18410573973359144226
4280585 95 17542489553682004866
57359948 33 17676474035815987759
59755656 215 18334013857007781909
6669772 16 18412826911101487430
81228 2 17546712111902367200

> <PUBCHEM_SHAPE_MULTIPOLES>
517.22
6.93
5
1.68
2.45
6.69
0.34
-4.63
-0.69
-2.71
-0.8
-0.07
0.35
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1140.782

> <PUBCHEM_SHAPE_VOLUME>
277.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$