42607891
  -OEChem-06042102503D

 53 56  0     1  0  0  0  0  0999 V2000
    0.5539    1.9778    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    1.7058   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    2.6942   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    4.4106   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -0.7077    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    3.3179    3.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.8261   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.8562    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -4.1735    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.6287    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.7987   -0.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2806    1.7213   -1.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6606    2.9290   -1.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2807    3.1647   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2019    3.1892    0.9715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0949    0.5402   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.3126    2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -0.7000    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.8492    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.6249   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.9776   -0.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1093   -3.0953    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -3.1420    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.7670    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.5267   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.8843   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -2.6049   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -1.0778    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -2.5188   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -0.9915    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.7120    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    2.6684   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.8222   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.8270   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    2.3807    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    4.0333    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    2.4556    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    4.2366    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.1562   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    2.5179   -2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.9012   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    5.1140   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -4.0634    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.9273    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -0.4631   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    3.3918    4.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    1.6891   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -3.2383   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.5148    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -3.6662    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -3.0829   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.3610    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.0273    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42607891

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
6
16
23
13
20
22
19
17
2
11
15
8
7
21
5
10
4
9
12
14
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.53
11 0.42
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.14
17 0.28
18 0.08
19 0.09
2 -0.68
20 0.08
21 0.42
22 0.06
23 0.42
24 0.08
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
45 0.15
46 0.4
47 0.45
48 0.15
49 0.15
5 -0.36
50 0.45
51 0.15
52 0.15
53 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 16 18 19 20 24 25 rings
6 26 27 28 29 30 31 rings
6 5 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
42

> <PUBCHEM_CONFORMER_ID>
028A251300000001

> <PUBCHEM_MMFF94_ENERGY>
94.2342

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16531485807375171179
10439779 11 17691392436539652666
10688039 33 18040435486336679143
1100329 8 17471003684199898618
11578080 2 17843373264306846466
11725454 13 14968433327113546616
12156800 1 17682078194088320009
12422481 6 17759836678918345129
12788726 201 18340501031735852436
13140716 1 17759513371139804674
13965767 371 17626702347680873475
14790565 3 17901678381537287868
150020 26 18045509865964773763
151778 21 17465960654202372039
15420108 30 17481407697371652138
20600515 1 17764609985359481164
20642791 178 17249775811599284548
21133410 38 17265822725195318761
21133410 90 17632005378831279457
21641784 216 18041296395609639806
22149856 69 17257096399289947003
23419403 2 17559937956847712440
283562 15 18409167706181215538
3383291 50 15815368824951044347
345986 75 18337097991360736338
350125 39 18408889512801780716
463206 1 18266463285659993035
469060 322 17822866272831505604
474 4 18191306194239859879
57527358 35 15263964323097871896
6376802 137 17265768933916263427
6443956 14 18336546130875339551

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
7.63
6.03
1.78
6.18
2.98
-0.3
-6.96
0.25
-0.4
-1.24
0.27
2.58
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.204

> <PUBCHEM_SHAPE_VOLUME>
309.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
