18377
  -OEChem-04242415323D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.2236   -2.1413   -2.4306 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.2917    3.1751 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.4796    0.3148 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -2.3442    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5080    0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    3.7112   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -0.2833   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.0613   -1.9427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    0.9986   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.6341   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -1.2273    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    2.1484    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.8427    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -1.4702    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.0980   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -1.1374   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.1863    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388   -0.7692   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.5081   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    0.1820    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -1.8045    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -0.4324   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.1094    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -1.2857   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.0528   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    1.1423   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.1202    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.0940    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -1.8307    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.5479   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.6965    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.4532    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.0321   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -1.5432   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.5400   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.7917   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    5.3930    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18377

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
9
16
7
31
35
22
36
6
29
33
41
14
20
27
18
28
43
39
42
3
19
13
24
34
10
11
26
38
12
8
23
2
5
21
37
15
30
32
40
4
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.12
11 0.54
12 0.06
13 0.09
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.1
19 0.66
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
29 0.15
3 -0.08
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
37 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.48
8 -0.9
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
3 5 6 19 anion
6 10 14 15 21 22 24 rings
6 13 16 17 18 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000047C900000001

> <PUBCHEM_MMFF94_ENERGY>
100.7055

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.878

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 9727634994756055245
10165383 225 16370732513142758611
104564 63 18117843205186902236
11578080 2 17770179891673778153
12107698 1 18335422349194754929
12156800 1 17683207345148755880
12166972 35 18130786772265242193
12236239 1 18272651221126307147
12293681 4 17969236568231110361
12507560 18 17241054210278413657
12553582 1 18408889525317768238
12788726 201 18188771613973857506
13004483 165 18341041913915250464
13009979 54 17917438665129134371
13134695 92 18334859428440766284
133893 2 18123486117788254680
13583140 156 18188784941273636659
13590594 115 18337110077646879777
13692114 37 17188967921993681553
13911987 19 17968961741806121526
13965767 371 17266127322982474217
14115302 16 17632295709465589843
14347332 77 18123477073294277574
14955137 171 18339658775268774539
15849732 13 18202283589355339175
1601671 61 18270681957166807927
17138139 8 17399467340199080869
17349148 13 17989494034379531031
17876694 64 17988096516387855017
17980427 23 17704069624755059433
1813 80 18342465815753909070
18335252 114 18337100173947706661
192875 21 18272097097256527505
20600515 1 17988922284306729846
21033648 29 16805597093106767413
21285901 2 17986123924129758670
21641784 216 17751378204700775620
23175994 123 17895204280778238351
23402539 116 18342737382062057302
23557571 272 15625954096853309435
23559900 14 16343984702432936198
3286 77 17968669327373452811
340366 18 18272650181986340709
345986 75 17896866665429885202
34934 24 18338240474599973350
474 4 18050277360634715880
5171179 24 18341315752393597280
7164475 11 18119246165297885854
7495541 125 18114190778010113963
9981440 41 17476067407444167040

> <PUBCHEM_SHAPE_MULTIPOLES>
502.15
9.54
3.4
2.25
2.54
4.68
-1.01
-3.11
0.25
-1.63
2.05
0.78
-0.04
-1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.506

> <PUBCHEM_SHAPE_VOLUME>
303.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$