3515
  -OEChem-04262420343D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.1321   -0.1559   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.7257    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.3593    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.3931   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.7080   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    1.8569    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.7149   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -1.7515    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.1871   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    0.6048    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.5719   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.5170   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -2.3091    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    3.2973    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -2.7849   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.1155    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    1.6912   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -2.4675    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.3330   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.6357    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.1029    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.6581    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.0435   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    1.6000   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541    0.6277   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -3.4008    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    2.2372   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    3.8001    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.4543    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    3.7971   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -3.4085    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -2.3967   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -3.4303   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3515

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
12 -0.15
13 -0.15
14 0.14
15 0.14
17 0.15
18 0.15
19 0.15
26 0.15
27 0.15
3 -0.14
5 -0.15
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00000DBB00000001

> <PUBCHEM_MMFF94_ENERGY>
61.9043

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234980629900470
104564 63 17691130335690753150
10967382 1 18410856564119405672
10980938 120 18409448093834569122
11471102 20 18410007694167121853
11578080 2 12758551097637313415
116883 192 17764582127589390381
12553582 1 18050855415977976906
12654215 9 18261663766763741509
13140716 1 18194965368599020968
13380535 21 18335996353491864115
13380535 76 18337385058110338234
13897977 150 18409727408727663967
14178342 30 18270109248731224898
14251717 144 18411409592872654631
14790565 3 18266480800695245532
15219456 202 18187365385799034303
15442244 35 18125162636823597153
16945 1 18410575106201290376
18186145 218 18342462568642750861
18219364 16 18334860566913035193
19049666 15 17968658194902240641
193761 8 16969422907594449010
20510252 161 17549547756690481425
20588541 1 18334859428567093812
20645477 70 18337663114857447599
20671657 1 18413112783422926470
21029758 11 18194674870059655286
21041028 32 18051143496919805081
21197605 99 17549558314618154513
21501502 16 17977947118020424668
21524375 3 18191865840956774442
21639500 275 18339066160292393805
2334 1 17834113426253645644
23419403 2 16234718367521163166
23559900 14 18198919183461172924
23598291 2 17988077782146509511
238 59 17903031725890013261
25 1 18408605880854818668
2748010 2 18121491363171642348
3071541 250 18195540185731853118
350125 39 17905052799691291264
53812653 166 18341049709149004368
63268167 104 18411417293659254531
7364860 26 18413107247310412598
77492 1 17703786986242793891
7832392 63 18342460343723103927
81228 2 17329143572749270466
8272917 22 18341052922201305709

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.25
3.14
0.83
3.85
0.16
0.01
0.71
0.04
-2.52
-0.01
0.75
0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.296

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$