2370
  -OEChem-09042101223D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.8675    0.2664   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.0047    1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    0.2234    0.0392 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8543    1.2434   -0.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.9774   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -0.9639    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9461    0.2229    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.1439   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.5041   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.1287   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.4613    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.9276   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -1.8833   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.0384    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.7625    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.9867    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    0.4771    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    0.1605   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.0022   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -0.7888   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    1.3655   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    1.8555    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    2.2811   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -2.0446   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -2.1752    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -3.0817   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.5978   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    1.4905   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  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
  8 20  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
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
2370

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
11 0.78
2 -0.57
27 0.37
28 0.37
3 -1.01
4 -0.8
5 0.5
6 0.28
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000094200000001

> <PUBCHEM_MMFF94_ENERGY>
40.6943

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041290923652407753
12897270 3 15267050454620908169
12932741 1 17560517421203100002
12932764 1 18187361068992995872
15310529 11 17022900142550074676
15775835 57 18259984864095279101
16945 1 18272935990379285274
19973954 147 18126846229622564212
207724 885 18409173199190822112
21028194 46 18202844361580921607
21040471 1 18413666911418569766
23235685 24 18342176652569525348
23552423 10 18191302891277607886
2748010 2 18049442543646424812
5084963 1 18272370914100703743
81228 2 17911510210244240691

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
4.47
1.61
1.06
0.3
0.56
-0.41
-1.27
0.02
-0.64
0.4
0.18
-0.14
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.497

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$