18739
  -OEChem-10101916193D

 53 52  0     0  0  0  0  0  0999 V2000
    7.3889   -0.7652   -1.1954 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3373   -0.1316    0.0271 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0113    0.5841   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.2489   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -0.2560   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    0.6399   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    0.5209    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -0.1461   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -0.3640   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    0.6947    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    0.4669    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -0.3713   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673    0.4499    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.4356   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -1.1810    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    0.7326    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225    0.3406    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4626   -0.5299    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.1591    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    1.3129   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.8071   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -0.9850    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.9994    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -0.8221   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.3453   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    1.2403    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    1.2871   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.0510    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -0.7402   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -0.8643    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -0.8925   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.1250    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354    1.2115    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.4363   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    1.2233   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.0097    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -1.1566    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.8783   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    0.9450    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    1.2373   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705   -1.2160    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9058   -0.9479   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -1.9428    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387   -1.6444    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -0.6899    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    1.4819   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372    1.1976    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419    0.0886    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2431    0.8396    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623    1.1295   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4952   -1.0141   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4765   -1.3091    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3669    0.0762    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
18739

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.75
10 0.26
15 0.26
16 0.26
2 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 anion
1 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000493300000001

> <PUBCHEM_MMFF94_ENERGY>
14.7306

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 18333449820306217778
14123256 10 18410573985156725889
14251764 18 18259985954990553193
14251764 46 18131070437158224365
15510794 2 17346604084309104271
155225 1 11455880383410554802
21095086 128 17894347787696905995
21150785 3 14634868652029117865
21362267 20 17822294622045698603
21362267 313 17845096173284095475
22224240 67 14908178655254902708
232437 2 18335139800391544995
23521765 1 18341895195120739541
23581129 1 18409448093834640549
246663 6 17530685407541698433
28498 318 17676485034066383351
33684 2 18410573985162007153
5283156 175 18410575080373392868
67123 10 18412544323395593029
8209 1 18411700989197302165

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
37.47
0.91
0.74
30.65
0.07
-0.02
3.76
1.56
-0.84
0.08
-0.85
0.11
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.027

> <PUBCHEM_SHAPE_VOLUME>
233.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$