158637
  -OEChem-10101916073D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.9952   -0.8073   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.9217    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -0.6725    1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    0.6931    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    2.8388   -0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -3.4348   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.3889   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    1.1422    0.2572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1613   -0.3368    0.1366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7162    1.5109   -0.7660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9100   -1.2255    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5380    0.5363   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2480   -2.6879   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.4245    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.8441   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.4220    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -1.1180   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.1482    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.1218    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.3880    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -0.4965   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    1.4997   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -1.1791    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.7688   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -2.8118   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -3.0996    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    1.7707    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407   -0.2010    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    2.8455    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -3.0868   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -1.6407   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    2.4125    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.1104   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    1.9330    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    0.4123    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  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
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
16
40
38
6
32
22
34
28
19
9
21
39
3
12
2
24
30
27
23
41
31
25
15
5
33
7
17
4
20
13
8
26
36
18
11
35
10
14
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.36
5 -0.68
6 -0.68
7 -0.53
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 11 12 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00026BAD00000001

> <PUBCHEM_MMFF94_ENERGY>
60.3245

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.03

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341324557107630976
10616163 171 18411418453485573446
11552529 35 17773877686706424527
12011746 2 18410005533967507085
12173636 292 18337384920676750893
12251169 10 18340772627797256281
12500047 106 18411413999239886404
12553582 1 18262507199741330218
12633257 1 18130517408553078419
12969540 114 18116972443807728645
13004483 165 17769638030147352319
13167823 11 18040992896299357258
13675066 3 17989200478302966248
14965852 173 18411414042479651286
15042514 8 18265057019294740251
15309172 13 18339928112878636977
15375358 24 18130786737768418566
17804303 29 18411984658786425532
17834074 16 18411419505667502258
1813 80 17386285509819608837
19141452 34 18342178920607903643
200 152 17489576857748472173
20510252 161 18343302531302394041
20645477 70 16988283058990925822
21267235 1 18409456911423721730
221490 88 18340207518150460010
23402539 116 18343013424532593967
23557571 272 18342746247169702252
23559900 14 18269826670169893720
23566358 27 18045792435857613964
2748010 2 18265349326236383143
2838139 119 15122958266564357089
4214541 1 18411981360451852824
5104073 3 18412539933965579648
6287921 2 18048316931845983788
69090 78 18411412891259604367
77779 3 18411419531595730456
81228 2 18194102243671289259
8809292 202 18411699915582247714
9709674 26 18344146994834581702

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
8.57
2.71
0.81
7.66
1.14
-0.02
-0.17
-1.18
-2.45
0.29
-0.3
-0.07
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.417

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$