5312434
  -OEChem-12272214533D

 51 50  0     0  0  0  0  0  0999 V2000
    6.1563   -0.4727   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.1829    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -2.2524    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -1.5762    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -2.0453    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -2.7221    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -1.6850   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -2.2499   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.9533    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    2.3977   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    2.2613    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.5252   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    3.0880    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -0.7713   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.0265   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.0536   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    2.8897    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    3.7285    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3721   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -3.3261    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -1.8511   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -1.9985    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.5139    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -2.4564    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -0.9732    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -2.5534    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -3.8070    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -2.7463   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.2940   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.5600   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -2.7637   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.0993    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -1.3754    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    1.2096    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    2.5585    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.1638   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    3.4467   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    1.8109   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    1.7400   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    4.1499    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    2.8189   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -0.3703    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -2.0749   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.5213   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.3472   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.1407    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    1.8333    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    3.4765    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    3.5487    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    4.7958    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -0.0504   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 51  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312434

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
80
53
2
35
38
36
61
68
19
32
14
18
46
63
65
24
73
56
4
17
78
51
10
49
71
62
34
15
72
37
75
5
58
42
74
48
11
22
77
79
29
41
44
69
59
9
16
52
6
67
26
20
27
3
55
33
13
43
31
47
25
66
30
70
28
54
8
40
57
50
60
45
64
21
76
39
12
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
14 -0.29
15 0.06
16 -0.29
19 0.66
2 -0.57
42 0.15
45 0.15
51 0.5
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 19 anion
3 10 12 16 hydrophobe
3 11 13 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510FB200000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0356

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18412266095619906166
13402501 40 18338790221185850545
14123250 116 17909552757360500617
14251757 17 18338790216943689632
14251757 5 18334017198138819091
14251764 75 17760082918046922093
14647877 51 18268423719208306264
14931854 50 18264194830184024837
17357779 13 18130785668131554178
20531524 4 18194372590082112793
20642791 35 18337372921598168791
20765182 40 18337380574781478106
21141583 151 18267857286204693059
23557571 272 18410586067343361366
238918 7 17765411528898273952
445580 37 18114196241736009590
469060 322 17387441015553103907
6299153 45 17677885726809577850

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
11.05
4.67
1.47
15.93
3.85
0.05
-4.15
-5.11
-2.79
2
-0.16
0.47
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.347

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$