10307920
  -OEChem-05042404263D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.8812   -1.8189    0.3331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.0879    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.0590    0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    1.7127    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    0.8968   -1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    0.4150   -0.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.2182   -0.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0537   -0.0394    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -1.5487    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.4044   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    0.6483    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.3279   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.4752    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    1.4309   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -2.0926   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.9170    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.5642   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.9897   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.9118   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    0.6398    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.1721    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  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 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10307920

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
11 0.66
12 0.66
14 0.36
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.9
7 0.56
8 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009D495000000001

> <PUBCHEM_MMFF94_ENERGY>
19.5024

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15875878943987516479
12716758 59 17346602945641324470
12932764 1 17203615912609748950
13024252 1 13262669348882685503
15775835 57 17988361473015030529
16945 1 18343584061728323499
19837323 101 18059859475611137387
20653085 51 16988293031076740080
21028194 46 18409448068233531552
21040471 1 18411141311892987418
23235685 24 18407759248290378003
2748010 2 17537980495309144862
276578 36 18270415883784630395
305870 269 18267300920156685290
3248919 1 18411695521862209582
369184 2 16298380279573342113
5084963 1 17822001064549398898
528862 383 18188487947983889067
535629 181 18059282287993922549

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
4.27
1.49
1.22
2.03
0.5
0.46
-1
-0.38
-0.26
-0.3
-0.5
-0.16
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.327

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$