132317528
  -OEChem-06192423303D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.7763   -1.2049    0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.1346    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -0.3141    0.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.4910    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.4810    0.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7891   -1.0290   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.8261   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    0.7783    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -1.0913    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.7304    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    2.0077   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    1.9120   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    3.1894   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    3.1416   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -0.7114    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -2.1657    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.5795    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -1.2545    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.6397   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.2171   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.8502   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -1.8347   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.2303    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    2.0786   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    1.9649   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    4.1466   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.3244    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    4.0625   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -2.8878    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -3.6397    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -1.8941    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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>
132317528

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.3
2 -0.57
23 0.37
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
4 -0.55
5 0.44
7 0.06
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15

> <PUBCHEM_CONFORMER_ID>
07E3015800000001

> <PUBCHEM_MMFF94_ENERGY>
48.3536

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18050848819472569814
10618630 7 18408604738599486566
10989021 7 18411420634901263144
11265709 11 18410575063483797466
11357001 24 18194399987583034642
11578080 2 17630861937549954057
11680986 33 18339907251853884176
12107183 9 18341062835286804531
12403259 327 15554444106603331383
12553582 1 18412258454477889486
12841375 25 18409729564690444234
13004483 165 18340477881202828498
13140716 1 18268427928392008624
13533116 47 18122626317592945971
14790565 3 17833277793101476572
15042514 8 18122066390378044584
15279307 12 17624417875924158631
15375462 189 18341615961832166270
15442244 35 18412831313205588761
15885798 251 18410295787445991923
16945 1 18049438450690687205
17539 30 18193826051108922020
1813 80 18342471325991435934
19784866 135 18339356340698568602
20291156 8 18411136918241793750
20645477 70 18118950632661197847
20671657 53 18410295821726426987
20832881 197 18260268534333281779
20871998 184 18127971914749445780
20871998 22 18410854373691586968
21296965 67 18409728452162065353
2255824 54 18122627429239915252
23463225 33 18271247222049709511
23559900 14 18195514910402931232
23598291 2 17914615201063197791
23728640 28 17689705368753251914
257057 1 18411692184409077772
2748010 2 18339342111635680740
3071541 250 18408608092821173780
3091708 16 9210671037103764192
3421961 26 18338518650371965691
352729 6 17909262482053874756
458136 41 17829903383404193789
5104073 3 18125710207248374418
54173680 148 18193838137410604184
621550 5 17676212390043580711
7364860 26 18195808702475707529
7970288 3 18408884014353501794
81228 2 18192979440193553440

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
7.28
3.59
0.8
1.43
2.51
-0.11
-8.14
0.97
1.28
-0.23
-0.52
-0.24
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.093

> <PUBCHEM_SHAPE_VOLUME>
183.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
