884458
  -OEChem-04242420493D

 31 31  0     0  0  0  0  0  0999 V2000
    3.1653    0.5925   -0.1483 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    1.3553   -1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    1.0024    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.0131    0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643    1.1270   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -1.0581   -0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.5117    1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    0.4347    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    1.5300    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.7345    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -2.0291    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.6428   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.2851    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    1.4549   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.8096    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.2072   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -1.2137   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.0292    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    2.4525   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -1.5921    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -2.9232   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -2.3204    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -1.6041    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -2.0260   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.4675   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -0.9072   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    2.3204   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.7403    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -0.4981    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -2.2262    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -1.1158   -1.2639 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
884458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
39
43
47
21
58
36
6
38
42
52
4
9
48
35
55
37
28
5
41
17
40
27
10
15
25
16
34
20
46
50
57
18
12
11
49
54
29
8
2
33
44
7
19
56
53
23
31
45
32
51
30
22
14
3
13
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.58
10 -0.15
11 0.36
12 0.36
13 0.09
14 -0.15
15 -0.15
16 0.63
17 0.28
18 0.42
19 0.15
2 -0.65
20 0.15
27 0.15
28 0.15
3 -0.65
4 -0.43
5 -0.57
6 -0.85
7 -0.76
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 7 donor
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000D7EEA00000001

> <PUBCHEM_MMFF94_ENERGY>
53.1327

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18411136944227589713
12251169 10 10015862063904320312
12616999 72 18130514097576281262
12644460 14 14117227446648074050
12670546 177 18187648071687497461
13705890 14 18343019990751475696
15375358 24 18408603695043577728
18186145 218 17749104465808974005
19422 9 18412831261349353161
200 152 17775287144959846176
20279233 1 18408610283570765730
20281475 54 18201726124006440043
20374829 77 18338795611253755874
20645477 70 18272654528282578654
21503847 285 9151177562647175742
22485316 2 18201998837139220349
22959321 60 8862933974991282895
23402539 116 18260820510233772340
23557571 272 18408038520012494184
23559900 14 18336263462330185154
3286 77 18060697264985426952
3323516 105 18342458144910831975
4990 188 18335137592234808457
5104073 3 18342738481552158211
5281201 14 18260831492491359749
633830 44 17676489428166028321
76465 3 18337669690326004298
90316 7 13758358843333698795
9709674 26 18335708251512302746

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
9.38
1.83
1.09
6
0.33
-0.16
2.84
-1.43
-0.9
-0.25
-0.65
0.16
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.107

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$