60079208
  -OEChem-04262416423D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.2607    0.9083   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.5623    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -1.3998   -0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    2.7546   -0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -1.7412   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.0173   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    1.1144    0.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -0.3999   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    1.0662    0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -1.1790    0.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5721   -0.7655    0.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4924   -0.3071   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4536    0.7347    0.3016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5401   -0.9110    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    1.3682   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -0.7555   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    1.4234    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.6342    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -1.0014    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -0.7934   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    1.2756    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -1.2433    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -1.4929    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.1410    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    1.2393    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    0.9505   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -3.0616    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.1558   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    3.1359   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    2.2956    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.8838    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.5749    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60079208

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
11
9
15
19
5
17
29
2
23
25
16
10
30
28
26
22
24
3
7
14
12
13
18
6
20
21
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.58
13 0.28
15 0.28
16 0.84
17 0.39
18 0.5
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.06
31 0.4
32 0.4
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0394BC6800000001

> <PUBCHEM_MMFF94_ENERGY>
56.5625

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413106190611450664
12077114 3 18409447016019375968
12138202 97 18410292523075596631
12500047 106 18408882949479907192
12532896 13 18260831445499881387
13294875 104 18048018693210230385
13380535 76 18342174475105469942
13464514 151 18051978009007518733
13538477 17 16154284929940987602
13571099 52 18410295778703018038
13581323 91 17531533182108549570
15219456 202 18342744004880093502
15279308 16 18411703196625921500
15375358 24 18342174466763604452
15775835 57 17968374554913944289
16945 1 18261961872107205051
17357990 137 16443928088366400350
18186145 218 18271537381260284489
19049666 15 18338811004421741570
200 152 17060057081548952231
20201158 50 18272376377499557810
20279233 1 18341900709805935166
20510252 161 18411422825777709065
20524608 308 18336265733946060523
20645477 56 18410579478800062945
20645477 70 17489030353509391606
21524375 3 18041558027731914369
21947302 44 18200030638316234598
23402539 116 18265324183202738503
23419403 2 16313365283478909467
23526113 38 18130223748748744009
23557571 272 18337673139253106803
23559900 14 18340771425929379430
25 1 18271247097316394121
2748010 2 18338533949182708391
276578 36 17386572340683938401
305870 269 18115020801661584355
69090 78 18342175587792240823
7364860 26 17903068937470990035
77492 1 15864077602002366726
81228 2 18042132123178261955
9709674 26 18340774822620906022

> <PUBCHEM_SHAPE_MULTIPOLES>
321.16
6.68
2.14
1.18
3.35
0.17
0.31
3.34
-0.54
-1.56
-0.16
0.09
-0.43
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.305

> <PUBCHEM_SHAPE_VOLUME>
178.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$