24066
  -OEChem-09272321003D

 28 29  0     1  0  0  0  0  0999 V2000
    1.6938   -0.0724    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    2.2717    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -2.3653    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -0.3975    0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.4961    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.4226   -0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0051    0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4305   -1.4064   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -1.2949   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.1025    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1379    1.2235   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.9665   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.1501    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    1.6138   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.7920   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -1.8758    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.7079   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -2.4071   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -2.1970   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -1.1867   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.2214    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.4249   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.2324   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.5270   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.6779   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    3.1025   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    2.4205   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    0.9011   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24066

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
8
10
4
9
2
3
5
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.28
12 -0.04
13 0.84
14 -0.14
15 0.49
2 -0.68
24 0.15
25 0.15
26 0.4
27 0.4
28 0.4
3 -0.57
4 -0.47
5 -0.66
6 -0.85
7 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00005E0200000001

> <PUBCHEM_MMFF94_ENERGY>
39.832

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411136939542465932
107287 299 17846224388162421086
11031198 65 17775564221636786134
11132069 177 18409162242439489536
12932764 1 17458338607132330910
13380535 21 18340216266207596600
13380535 76 18412540981404894462
13764800 53 18114756974779157627
13897977 150 18340485659436425004
14250199 8 18271528597957387740
14648413 74 18412548687019133738
15219456 202 18341618122190192622
15775835 57 17822577101120335044
16945 1 18338519616681656234
18175812 5 18411702088592924654
18186145 218 18267584598546544733
19973954 147 18411986840814220252
20201158 50 18129664088788017014
20510252 161 18412268341745435881
20525323 117 18337665442159873190
20528008 55 18409164394370877805
20871998 184 18269843167350378095
21486144 27 18410008814752848077
21501502 16 18411976983600707206
22802520 49 18341065020591720734
23402539 116 18339630140605507966
23557571 272 18266473163910239486
23559900 14 18341328882213674510
2748010 2 18338244859044372014
6333449 129 18409167710075087159
633830 44 18197775510462304845
69090 78 18411695453063696023
7364860 26 18191864527018847250
8030462 33 16917074325919772762
93112 12 18412268298463531230
9709674 26 18413393124412668431

> <PUBCHEM_SHAPE_MULTIPOLES>
276.14
6.18
2.15
0.8
1.38
0.11
0.05
2.36
0.52
-0.28
-0.04
-0.33
-0.1
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.36

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$