160948
  -OEChem-10101916233D

 60 59  0     0  0  0  0  0  0999 V2000
    4.1415    1.6970   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -2.8630    0.2390 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2419    0.6153    0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -1.8957    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -1.6155   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -3.1460    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -4.1952   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.3156   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    1.5240   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    1.9318    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    1.2434    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.6623   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    2.1810    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    0.8221   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    2.6201    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    0.5055    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    2.9012    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218    0.0369   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    1.6939   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -0.2717    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6197   -0.8071   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -2.3280    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -0.9849    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -2.5243   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -1.1547   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -3.8639    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -2.2012    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5571    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -4.0833   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -4.9318   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -4.5129    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -2.9576   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.3466   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -1.2968   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.6296   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    2.3224   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    1.1422    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    2.8388    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335    2.1390    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    0.4517    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -0.4985   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -1.0910    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    2.9543   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    1.2624   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -0.0624   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    1.6172   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    3.5348    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    1.8556    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    1.3990    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -0.2704    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    3.7287   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    3.2039    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946    0.8068   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.8611   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.7200    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3645   -1.0088    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9123    0.6373    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8500   -0.0825   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5391   -1.0083   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2978   -1.7395   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 55  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
160948

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
12 0.3
17 0.06
19 0.57
2 -1.01
3 -0.73
4 0.5
55 0.37
6 0.5
7 0.5
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 21 hydrophobe
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000274B400000001

> <PUBCHEM_MMFF94_ENERGY>
23.0469

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18410008866282016619
12838863 1 18263636287084047858
13533116 47 18272651264360816937
1361 2 18409729590623908529
13773456 30 18122623022693751344
13836976 161 18333455348446085804
15003188 105 18190461558666335498
15110567 62 18410856551129015401
15119646 104 18413111633162956073
15483637 11 17978228584666300275
19026451 147 18264202513627835746
19427546 62 18122904501955041856
20645477 70 18334855004519294168
21197605 99 18268152126909171515
21285901 2 17748821900079875933
21360442 67 18260829362731172635
27425 322 16443913919364651808
484989 97 18263940967352203634
5283384 97 18413102849453688789
59682541 52 18336537245342345485
59755656 215 18409166641177038565

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
16.9
4.57
1.07
48.62
3.45
-0.05
0.96
-4.02
-7.12
0.67
-0.48
0.07
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.086

> <PUBCHEM_SHAPE_VOLUME>
266

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$