62649266
  -OEChem-05052412033D

 30 31  0     0  0  0  0  0  0999 V2000
    2.2409   -1.7291   -0.2332 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    1.3794   -0.8401 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    2.0845   -0.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -2.3445   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1051    0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.2919    0.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.2561    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.1046   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.1775    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    0.7933    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.0609    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -2.0310   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.7640    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -1.1473   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    0.5033   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -1.6674    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.1730    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    0.8673   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487   -1.3033    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -0.0359    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.8364    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    1.3293    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    0.5235   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    1.9845   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -1.9202    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.0822   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -1.8158   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -2.6578    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710   -2.0058    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    0.2481    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62649266

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
10
14
6
17
13
5
11
15
18
3
9
8
4
16
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.02
11 0.18
12 0.18
13 0.09
14 0.54
15 0.19
16 -0.15
17 0.54
18 0.19
19 -0.15
2 -0.19
20 -0.15
21 0.37
28 0.15
29 0.15
3 -0.19
30 0.15
4 -0.57
5 -0.49
6 -0.56
7 -0.18
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 10 rings
6 13 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03BBF3B200000001

> <PUBCHEM_MMFF94_ENERGY>
45.4437

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17821450170484957275
10608611 8 18409727391547736289
11045977 3 18334296466019044279
11471102 20 18342175566227668542
12403259 226 18409164411271120117
12403259 415 18410576171295086060
12507557 5 18342739623939624801
12507560 40 18409168817907721718
12596602 18 14923955573714568285
13134695 92 17417805141450778776
13402501 40 18408885109563744044
13675066 3 18411699910939185754
14341114 176 18410019831517899025
14790565 3 17905890632754712708
15081414 286 18272097102052764888
15196674 1 18409730647038053110
1601671 61 18411418449591188404
17804303 29 18335143072360065631
17844677 252 18410582772654558288
1813 80 16732703861177714662
18186145 218 18202570587528181939
18785283 64 18192147316514201568
200 152 17917990577238202859
20645477 56 18337668719219796498
20645477 70 18202006495541098366
21033648 29 18340475733782822185
21065198 57 18409731789488934323
21065199 12 18336828700994734179
21267235 1 18409740542484850274
21279426 13 18265615386026842334
221357 26 18411417297764337277
221490 88 18337397131558605178
22289505 5 18413388722635328500
23227448 37 18270961366032660663
23402539 116 18201430350862152519
23558518 356 17757545636030543602
23559900 14 18411414007771772928
3004659 81 18187653445420240862
335352 9 18338797801686882351
34934 24 18342731953972156482
350125 39 18409735101072223785
351380 180 18411135853147757667
3545911 37 18341615949094860106
4214541 1 18408887313187856875
5104073 3 18408885122633249970
5281201 14 18411422829660992060
77779 3 18408042913711173450
9709674 26 18337113478733262746

> <PUBCHEM_SHAPE_MULTIPOLES>
385.06
11.16
2.68
0.73
1.42
1.14
-0.01
-0.33
-0.27
-1.42
-0.11
0.22
0.04
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.4

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$