9363
  -OEChem-04252407473D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.8804    1.1534   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -1.0482   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.9461    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.3048    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -0.4547   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.0514    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    0.5062   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.6182   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    0.5887    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.4353    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.2759   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.6189    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -0.1694   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.7254    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    0.8315    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -2.2486   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.3356   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.4659    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -0.5137    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -1.1262    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.5002    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.6010    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    0.4726    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -3.0217    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -2.4105    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -2.9723    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -1.0508   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.3204    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.5095    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    1.6926    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.8326   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -2.0210    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.8419   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9363

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
24
14
22
27
11
9
25
23
7
8
28
26
2
17
15
19
3
4
20
13
12
10
18
16
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.28
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.66
5 0.3
6 0.3
7 0.54
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000249300000001

> <PUBCHEM_MMFF94_ENERGY>
49.7007

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18131071575535703864
12186901 62 16733265634600123535
12202030 40 18335425694156373610
12500047 106 18337954605323254963
12507560 14 18059857207942362143
12507560 18 18270126703868615043
13538477 17 15864073216867053491
13544592 145 18335706009523556431
13581323 91 17095510816543151409
14115302 16 18187661201091395238
15219456 202 18411692167028722676
15375358 24 18339356465352716768
16752209 62 16878205516621221021
16945 1 18336839700353348428
18186145 218 18408317766380953301
19049666 15 18337946796951397912
20201158 50 18411699928139946146
20279233 1 18409450327360059378
20645476 183 15357987780162868643
20645477 70 18060138717225869182
20832881 197 18268153050347765227
21501502 16 17972881646402571205
23048698 100 16630531747334814040
23402539 116 18115289177272755485
23526113 38 18123722340873568125
23559900 14 18334299768991345958
3286 77 18343301470550707071
568465 68 18056762267762642296
598444 67 18261395503402131127
69090 78 18342171220032163871
77492 1 16200147724794344013
8809292 202 18408328778260628618
9709674 26 18339081613363581211

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
6.85
2.08
1.17
2.54
1.01
-0.1
0.72
0.42
-0.99
0.49
0.17
-0.1
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.61

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$