61279
  -OEChem-10101915053D

 45 46  0     0  0  0  0  0  0999 V2000
    3.6853   -2.2837   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -2.1035   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    2.7093    0.3700 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0159    2.0892   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.0515   -0.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -0.7126    0.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    2.1115   -0.3324 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0158    1.3470    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.7637   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.2635    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    2.3791    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -1.0465    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.4700   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -0.0584   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -1.7673    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    3.5930    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -1.7814    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -1.2196   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -1.0979   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.7666    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    1.5664   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.0885   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    0.7838    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.1839    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    1.8847    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    2.7474    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -1.7540    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.6621    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.3506   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -1.1517   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.4929   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.4883    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.3307    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -2.2987    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    4.2614    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    3.3093   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    4.1748    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -1.1340    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -2.6351    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.6603   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -0.5517   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -0.6265   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.5754   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -3.2928   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -3.5195    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  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
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
61279

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.27
12 0.27
13 0.27
14 0.27
15 0.27
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
3 -0.52
4 -0.52
5 -0.81
6 -0.81
7 0.8
8 0.24
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 6 cation
6 1 5 12 13 17 18 rings
6 2 6 14 15 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000EF5F00000001

> <PUBCHEM_MMFF94_ENERGY>
84.7783

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18337961086402738615
11578080 2 18335697252001552220
12202030 40 17273429278888026910
12363563 72 18343302569614422718
12553582 1 18410864251974267922
12707595 3 18340208586848834494
12715332 25 18194405494185146097
12788726 201 18266182716583122224
13083527 12 18123726885217505512
13149001 5 18195785419558554133
14081887 123 18195511607451755314
14790565 3 17907582419570955393
14863182 85 17544761591243802213
16752209 62 18117827816282176867
16945 1 18113903744997419416
20361792 2 18272937154073219231
20645477 70 18055347196393114079
20671657 53 18341333378606440603
21452121 199 18340475785290495104
21731516 1 18341060686821967554
23114952 82 17898005982724960965
23184049 29 18410851062250559856
23419403 2 17392990319389523752
23526113 38 17677616543211181267
23557571 272 18200871760981025074
23559900 14 18054215537351839402
23728640 28 17977387127141377626
238078 22 18341624659552345548
2748010 2 18045217391170454163
3250762 1 18339347647764408585
7364860 26 18053947530416382394
81228 2 18057050103243195648
84936 31 17558820926258922928

> <PUBCHEM_SHAPE_MULTIPOLES>
373.17
5.96
3.78
1.34
0.44
2.39
-0.12
-5.99
-1.47
0.38
0.7
0.1
-0.01
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.869

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$