5318869
  -OEChem-06042102453D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.0152    0.9065   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -2.4594    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    2.5198   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.1617    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -2.9595    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    1.5554    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.6796    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.6199   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -0.1439    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.4405    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -1.7978    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.3019    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.9118    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.6976   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    1.4700   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    0.1678    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    0.4173   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.6081    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    0.8385   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.0294    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    1.1447    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -2.9393   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    2.2165   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.7129   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -0.0687    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.1934   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    0.5233    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    0.9263   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.2664    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -2.8292    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -2.1771   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -3.3480   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -3.7543   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576    1.6196   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    3.1676   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    1.7496    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    1.5776   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318869

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.09
11 0.47
12 0.03
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.45
37 0.45
4 -0.53
5 -0.57
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 1 7 8 9 10 11 rings
6 12 17 18 19 20 21 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
21

> <PUBCHEM_CONFORMER_ID>
005128D500000001

> <PUBCHEM_MMFF94_ENERGY>
86.1136

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268690862443172664
10411042 1 17617098448441064899
10493431 412 18408889504038214529
10498660 4 18413392029222271160
10646746 165 18412543240974274208
1100329 8 17263292730683042752
11963148 33 18192144021789755651
12107183 9 18116982300794407842
12236239 1 17676764379477949440
12293681 160 17988644056204288225
12390115 104 18342188751835465273
12403259 415 18130785719813846408
12403814 3 17313096467183403597
12633257 1 15864075394473851868
12730499 353 18271814484134439107
12788726 201 17246693842073696146
13140716 1 17831866016223864259
13540713 4 18337408041024015403
14341114 328 17458621233297609296
14790565 3 18336552706354926620
15042514 8 17977107082478986170
15196674 1 18410011018034277259
15536298 74 18340488850681424663
1601671 61 18334295366349563916
16087824 20 18411415143273609255
16752209 62 18266175218055818890
16945 1 18338237184206969243
17980427 23 17822294629743107908
18186145 218 17918281977878819786
18608769 82 18411422852069615763
19784866 170 18408042900947590953
200 152 14907912591169196544
20554085 129 17987778762407613216
20645477 56 18408885114523674233
20645477 70 16917084252222002132
20691752 17 17313105202772707178
21033648 29 18058999709691100384
21279426 13 18342747273835853478
21859007 373 17099166512607167741
22149856 69 18119273700887505433
22182313 1 18266763362124206015
22393880 68 18272376347398260374
23366157 5 18042124254714435746
23402539 116 18341326790638129820
23557571 272 18271815673692693732
23559900 14 18342181025305038996
25147074 1 18263907900467452883
2748010 2 18336836281965796591
2916195 48 18201151174305251728
335352 9 18337954463916641918
3472631 163 18335704974674289604
34934 24 18411976932456660669
350125 39 18192150387077500004
3545911 37 18411140199670712901
469060 322 18192454037313161225
474 4 17967820422428115625
495365 180 17845923031565949234
5104073 3 18263088717439389225
5265222 85 18124606525475891684
56616090 163 18411424972818063199
59755656 215 18339646612379971214
7364860 26 18199466559013651038
7808743 9 18408039632388028824
9981440 41 18334297595147583650

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
11.36
2.94
0.92
1.24
1.89
0.02
-9.45
0.39
-1.73
0.2
1.04
-0.06
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.564

> <PUBCHEM_SHAPE_VOLUME>
234.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
