125207
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    2.9147   -1.7297    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    0.0820    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.0906   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.9722   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.7203    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    1.3485   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.5152    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.0991    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    0.2398   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -0.3861    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -1.0383   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.5495   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -0.8031    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -1.5611   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    2.3607    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.9852   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    0.0894   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    0.6887   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    2.5861    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.5227   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    2.1996   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    1.7130   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -0.3504    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.7642    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.6979    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    0.9425    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.0197   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.6443   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    0.4457   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781   -0.7003    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -1.7467   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -1.5152   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -2.4385    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -2.4380   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   -0.7031   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.5902    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
125207

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
308
39
18
629
194
139
467
68
143
215
25
24
460
65
205
226
64
63
30
119
237
174
50
561
218
35
126
302
76
7
317
254
36
66
324
573
386
2
72
459
489
69
38
654
151
19
280
546
231
14
115
160
144
157
168
107
78
15
29
23
582
240
346
309
228
8
9
89
124
108
6
404
387
5
111
54
416
658
22
21
123
162
12
316
200
242
468
45
345
475
233
454
418
141
616
571

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
11 0.06
12 -0.29
13 0.66
14 -0.3
2 -0.57
33 0.15
34 0.15
35 0.15
36 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 13 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001E91700000027

>  <PUBCHEM_MMFF94_ENERGY>
5.0709

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15482125876938356869
11132069 177 17988932158399620175
11137873 295 16805610239558658873
12410352 35 18410009935955628775
12553582 1 18340502130894182453
12670545 47 15339125649561376917
13931106 250 18271516503952150093
14251757 17 15647319819515165091
14251764 38 10372832812215285163
17834072 14 17313373531234014572
18186145 218 14996284729776083885
20442098 301 18341905034547904004
20645477 70 16950575393125193208
20671657 53 17312820467963044796
212916 134 17272872913425425825
22959321 94 18343868814076298021
23559900 14 16701481007766569845
251288 83 18272649078143062472
339767 52 18342449361718594503
49207404 50 15339119047948599586
5161694 15 15140678068323158963
58999712 64 18131355223902873549
59345606 31 18342181093855703991
603831 33 18262819443795372796
85463 6 18342729715555600239
9882013 296 17489864972839372952

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.63
2.04
1.65
0.09
0.13
0.1
-3.9
1.6
-0.85
-0.37
0.54
-0.41
-1.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.886

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
