21207
  -OEChem-10091909223D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.2208    0.0129   -2.7399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.0981   -0.8598 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    1.0175    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -1.4508   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.2758    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -2.2090   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.0075   -0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.8144    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.5311   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    1.1654   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.0552   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    1.5958    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -1.1666   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    1.2083    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.5567    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.9732    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -0.3946    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    2.2941    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -2.9029    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.6470    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -2.2177   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    1.5165   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.2729    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.4620    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -0.7655    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    1.5497    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -0.8529    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    2.4711    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    2.0165    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    3.2303    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -3.0193    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -3.0156    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -3.7141    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.54
11 0.54
12 -0.15
13 -0.15
14 0.28
15 0.28
16 -0.15
17 -0.15
2 1.48
20 0.15
21 0.15
26 0.15
27 0.15
3 -0.55
4 -0.55
5 -0.57
6 -0.57
7 -0.38
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000052D700000001

> <PUBCHEM_MMFF94_ENERGY>
29.3391

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.39

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16608856735219129994
11471102 22 18268154325963666450
12500047 106 17241866762330283006
12633257 1 18187355485567251106
13140716 1 18410573985557743752
13296908 3 18336543910714805402
14115302 16 18042423351677555358
14178342 30 18260268576718387218
14790565 3 18341337807435771168
15295992 7 18202842171063374144
16945 1 17822558435456308468
18186145 218 18186512194819532830
200 152 18058433469671138095
21501502 16 17896333586604754765
23419403 2 17611169847800083119
23493267 7 17896019014979300104
23559900 14 18334010563390136858
2748010 2 18412260670780799382
298252 57 17417522494169373205
4340502 62 18262808359207117385
5104073 3 18336537305398048400
633830 44 18343862217291400860
8809292 202 18335141955731755162
9709674 26 18341336621370000671

> <PUBCHEM_SHAPE_MULTIPOLES>
370.25
7.73
2.57
1.58
2.79
0.77
0.89
-2.21
-2.29
-2.12
-1.28
-1.91
0.44
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.548

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$