71721512
  -OEChem-04232405483D

 32 34  0     1  0  0  0  0  0999 V2000
    0.2537    0.6718   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -1.6186   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.3562    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -2.4584    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.2527    0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.4171   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    0.2353   -1.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8095   -1.2549   -0.9269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7230   -0.6109    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.1151   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.6262   -0.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5764    0.5689    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    1.0666   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.8620    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -1.4651    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    2.0128    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.5836   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -1.7953   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5368    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -0.7380    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    0.1035   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -1.0048   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.5116   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.3539    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.4602    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.9885   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    1.1998   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    0.0289    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    1.7543    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    2.7790   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    2.0960    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    3.1463    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721512

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
15 0.66
16 0.28
2 -0.56
3 -0.43
32 0.4
4 -0.57
5 -0.68
6 0.56
7 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
5 1 2 6 7 8 rings
5 3 7 8 11 15 rings
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0446622800000001

> <PUBCHEM_MMFF94_ENERGY>
27.6242

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.241

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18040994042316977716
12382932 28 18186796959155960916
12932764 1 17632018658247139598
13024252 1 12613296643367813919
13380536 127 18261391217019157042
13538477 17 18040712601699869070
13571099 52 17631711812639985960
13693222 15 15574984105107238032
13764800 53 18341898493323469601
13839132 238 18341613685362232604
14787075 74 16526396167939497782
15775835 57 18260264135970298200
15852999 172 18044908265030943727
16945 1 18336552723607992735
17844478 74 18128547148272494634
18186145 218 18198623220615260741
18219364 16 17203326775205556736
18981168 100 17846785138971384712
19049666 15 18202011988466276318
19422 9 18040714822709611946
20510252 161 18339929332427731579
20511035 2 18270114609061855006
20525323 117 18335696191080533950
20653085 51 17060335189297760941
21524375 3 18198335157211192533
22445834 79 17386272255909287826
22802520 49 17917165909263043364
23236772 104 17894914091318080977
23402539 116 18338505448265152439
23493267 7 18409737252919216064
25 1 17915746374979077569
25610 171 18269264823801073128
27216 239 18128801126873955416
2748010 2 18271537424178478390
276578 36 18264210209913401736
3071541 236 18260541243133872335
3082319 5 12967131639906538040
369184 2 16660909063129594790
427121 178 18194984954087643233
6049 1 17845668065412083252
77492 1 17603864554889823444
81228 2 18335985375950919103

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.38
2.04
1.3
1.55
0.02
0.12
2.86
1
-2.07
0.38
0.7
-0.11
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.572

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$