781363
  -OEChem-05201300063D

 27 28  0     0  0  0  0  0  0999 V2000
    0.8423    2.8640   -0.3147 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -1.0479   -0.0397 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -1.5168    0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    0.3755    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    0.8065    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -1.0005    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.2069   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.9350   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.2390   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    0.6320   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.5858    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.1300   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.0145    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -0.4413   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -0.4989   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.8352    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    1.7896   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.3595    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -1.0240    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.2177   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    0.0457   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -2.9519    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.9688   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    0.9816    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    0.1687   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.0313    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -0.8419   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
781363

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.38
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.19
2 -0.19
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.56
4 -0.66
5 0.3
6 0.3
7 0.28
8 0.28
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 10 11 12 13 14 15 rings
6 3 4 5 6 7 8 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>
000BEC3300000001

> <PUBCHEM_MMFF94_ENERGY>
51.3805

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18337111164061784116
11578080 2 17773286033544983425
13296908 3 18335977580189527580
13581323 91 16702304559308162589
14251717 144 18336547208843396394
14252887 29 18131357401472592950
15375462 189 17988921193037013490
15477762 27 18337389438950281545
16945 1 18337106868778249784
1813 80 18199766794507510580
19422 9 18130795525039326074
200 152 18411413999239964379
20112054 13 10735870677647870290
20201158 50 17967533475626153419
20279233 1 17458062672615940098
20361792 2 18412537691538943764
20645477 70 18189889993303339319
20671657 53 18409449180545892429
21061003 4 18260836994233858265
21296965 67 18410571760390384653
22112679 90 17631748152416819593
22445834 79 18131633382932800907
2255824 54 18268995465186041428
232386 152 17060055994864275469
23402539 116 18261955133788677810
23419403 2 14427618398137647936
23526113 38 17748825219719953768
23557571 272 16660355974537130084
23598291 2 18129403599127327953
25610 137 18334861593468163244
2748010 2 18265879290371790980
305870 269 9583522014172245548
449060 23 18060703862218691550
474 4 17912356825718619872
581208 293 18410571816657242440
7364860 26 18268429212202367848
77492 1 17917715737753894921
81228 2 18045489816741444320
83771 10 18412545388130744560
94968 8 18408604768695880106

> <PUBCHEM_SHAPE_MULTIPOLES>
294.42
6.65
2.02
1.06
1.19
1.06
0.04
-3.2
0.21
-1.5
0.14
0.68
0.01
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.808

> <PUBCHEM_SHAPE_VOLUME>
171.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$