440073
  -OEChem-05092423403D

 35 37  0     1  0  0  0  0  0999 V2000
    0.2800    0.0758   -1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -2.6995   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -2.7597    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -0.7463    2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    3.0373   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026    1.4896    1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1231   -0.6798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7035   -0.9189   -1.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7395   -1.6945    0.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5364   -0.4451    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.3605   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.2714   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.0407    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.5204   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -1.0391    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.0860   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.1235    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.9012   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.4467    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    1.6785   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    0.9121    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -2.9209   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.2689   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -1.4719    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    2.1337   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -3.4316   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.1008    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.7057   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -3.5262    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.4216    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.0493    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    2.7373   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.5012    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    3.1482    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    2.4330    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440073

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.08
25 0.15
26 0.4
27 0.15
28 0.15
29 0.4
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0006B70900000001

> <PUBCHEM_MMFF94_ENERGY>
66.2959

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.871

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16771572782704493967
10382601 240 18260270737303312020
10498660 4 15985098588199136105
10948715 1 18341338902023722790
11578080 2 16444183102007604319
11582403 64 14186712106610998650
11640471 11 18129928048993251759
12202030 40 14202771517558335712
12251169 10 18113613465479955835
12363563 72 12107779727004743713
12390115 104 17319305590125101404
12633257 1 18187077317789101003
12788726 201 17764295541739267182
12892183 10 17749107824568604977
13583140 156 17458889484032981589
13965767 371 18410848858864349716
14178342 30 17822871878228252067
14223421 5 18187365402757461453
14251764 38 18120929504710607565
14341114 328 18114747143609904473
14787075 74 17322676730876134215
14955137 171 18261948545414302266
15534591 1 18129099103025119030
16945 1 18115852058195697390
17921350 177 15971102741074061689
1813 80 16268010471308257638
18186145 218 15267069189130986445
18981168 100 16702301261010903103
19862831 5 11240005563681940861
20361792 2 12324239451614849911
20626108 58 8718553765784737105
20715895 44 17904473005773745833
20723712 36 18341602686383536816
20739085 24 17894346683742929812
20775530 9 12759362304773628209
21503847 285 18411990130543125032
21524375 3 18341326811617068086
21731228 192 18338233868170073670
21756936 100 18121220037614654516
22802520 49 12247385848081167823
23419403 2 16840780146529980182
23557571 272 14834971036942950165
23559900 14 18126299540964224959
238 59 11239129282720950553
2637199 183 18337402629317275580
2748010 2 17472375935278313438
3797600 57 18339370789242618529
38570 142 17679883758444000164
392239 28 17611757003809454849
427121 178 18340222854919576219
463206 1 8358263609911054705
474 4 18343022177306729677
49207404 50 18337124410015270851
5104073 3 18191888751425415393
5161694 15 11959735945491856913
633830 44 18342179994033106604
6442390 28 17702394025249024055
7097593 13 18041829611040577947
7364860 26 18198914621134584103
7808743 9 18128541663420325377
81228 2 17620179271331139606

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
7.24
2.72
1.58
5.62
0.46
0.17
-5.31
3.37
-1.66
-0.34
-0.55
0.41
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.285

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$