5312435
  -OEChem-06042102453D

 51 50  0     0  0  0  0  0  0999 V2000
   -8.7316   -1.0516    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3872   -2.1071   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    1.3358    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.3618   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    1.2352   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    2.2130   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    0.4694    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    2.1597   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -0.4574   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.4457    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -0.9687    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    1.3426    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -1.8525   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    3.0937   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -0.2554    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    2.7322    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -3.2851    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -4.1624   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556   -1.2488    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.1464    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.3604    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.6643   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.5211   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    0.2116   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.4275   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.0134    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    3.2340   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    0.2742    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    1.5063    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.1268   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    2.4348   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -0.2997   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.4979   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -1.4445    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -0.9014    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    0.3643   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.9322    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.8629    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    1.4247    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.4002   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -1.8808   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    4.1256   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -0.3846    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8984    0.7551    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    3.4756    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533   -3.2628    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -3.7449    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   -4.2382   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   -5.1718   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -3.7531   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230   -1.6813    0.4029 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>
5312435

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
61
31
24
10
11
30
27
20
35
4
21
40
29
59
26
52
62
2
13
19
56
60
32
15
8
6
57
25
7
22
12
39
49
33
58
45
43
5
55
50
18
17
38
9
46
54
51
34
41
3
37
47
16
28
36
14
44
48
23
53

> <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>
00510FB300000001

> <PUBCHEM_MMFF94_ENERGY>
3.4518

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18409448120533274915
11135609 127 8862944953096912080
11211813 74 9655586197323359203
11463208 1 18116164448791071971
11761917 87 18260845778017057379
11954058 11 18408325463205240044
13533116 47 18411135883044308648
13955234 65 12319199286061343748
13989917 61 18410293631621089162
14216079 64 18335419062768910795
14251764 30 18266458699288561450
14428016 167 18338231570595529794
14461889 52 14189294923849024373
14565420 104 11743839149365890132
14598715 104 13758087255756630795
14919807 6 17604697864982820429
1768 124 18412821413131787574
20165401 70 18341609338877188271
20397935 70 18410009966194746080
20621476 38 18410575076088968581
21095086 4 18198627623637643446
21130935 74 18340770446534235897
21344244 181 18113620105272971963
21682296 61 18335424538873344777
22864921 47 17703217542731890975
270888 7 9294703400190989766
33532 11 18410854378218565323
3472631 163 8358255956220830520
445580 126 9727637172737186196
57634706 280 12031788071825693933

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
26.54
4.43
0.89
38.51
2.37
0
31.73
2.36
-11.77
-0.75
-0.23
-0.09
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.3

> <PUBCHEM_SHAPE_VOLUME>
240

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
