66490126
  -OEChem-05062417473D

 28 29  0     0  0  0  0  0  0999 V2000
    1.3879    1.3076   -1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.6984   -0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.0246    0.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -1.8437   -0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.0335    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    0.3585    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -0.0818    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.3530    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.5330   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.7401   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    1.6485    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.1344   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    2.0472    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    1.1558    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.9522   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.5276    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -0.3015    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -1.9852   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -1.9325    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    1.2237   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.3531    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.7994   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -2.0510   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665    3.0516    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665    1.4672    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -3.0218    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -3.8838   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -2.8945   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66490126

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.37
2 -0.73
20 0.37
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
3 -0.7
4 -0.87
5 0.36
6 0.09
7 0.3
8 0.25
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 2 3 5 7 8 10 rings
6 6 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03F68F0E00000004

> <PUBCHEM_MMFF94_ENERGY>
52.3636

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17827599756157318628
12035758 1 15957512596681474944
12251169 10 18338228268044377296
12500047 106 18270953553655525296
12553582 1 17909548702933167359
13538477 17 18410009965883106935
13581323 91 18272366447387405049
14115302 16 18336542806723425333
14144814 61 18337110072892327112
15279307 12 18335703823300982274
15309172 13 18269563741062076633
15375462 189 18119538884172059979
15669948 3 18342457075205337126
15775835 57 18338242574137809280
15852999 172 17845656932513941535
15906896 17 18335714848888174283
16945 1 18342461447508457097
20510252 161 17988363663670125145
20645476 183 18334308560546573941
20871998 184 18060418062199676015
22445834 79 18261670385514170442
232386 152 18342453772459778596
23402539 116 18130773547966109205
23419403 2 17184690130450720156
23463225 33 18264488377786322083
23557571 272 17988369294276979288
23559900 14 18131634466029385524
23598291 2 18187369839305847118
2748010 2 17979645537130861447
6992083 37 18260828150859045276
77492 1 18261112963067601264
81228 2 18201726201532200635

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
5.39
2.36
1.03
2.03
1.45
0.25
-0.29
-0.7
-1.95
0.1
0.54
-0.22
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.26

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$