20393
  -OEChem-06042102353D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.0060   -0.5112    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -0.5333    2.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.5795    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    2.0759    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -0.2804   -0.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7573   -0.3332    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    0.9190   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.4173   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.3520    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -0.4520    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    2.2900   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4825   -0.5094   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.5885    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.7517    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.3564   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -2.0381   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    0.1716   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.2227   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -1.1179   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    1.7156    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -1.1806   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -1.2133    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.5391    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.8602   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.8420   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.3108   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    0.4478   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    0.5457    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -1.2195    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993    0.4372    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368   -1.3227    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    2.4489   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    3.0710   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    2.4309    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4220   -0.5344   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992    0.3675   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350   -1.4055   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -2.9030    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    1.0111   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -3.2267   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -1.2622   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    3.4919    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20393

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
682
428
67
714
123
374
486
287
28
444
177
110
236
401
268
260
506
267
45
631
39
186
327
6
452
731
668
308
245
484
5
366
134
74
720
175
560
8
15
470
347
208
367
100
158
125
140
73
168
543
316
703
71
229
466
197
710
754
647
666
241
3
68
150
143
38
494
756
180
259
36
278
64
12
148
554
675
7
35
293
510
282
509
61
153
190
2
106
66
325
146
98
693
145
207
43
32
256
19
418
192
75
157
18
4
156
313
30
55
239
627
128
69
252
426
13
381
182
167
425
163
85
40
14
201
122
185
341
42
228
183
275
137
222
142
160

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.63
14 0.09
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
3 -0.65
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 8 10 hydrophobe
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00004FA900000001

> <PUBCHEM_MMFF94_ENERGY>
46.853

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822017480051398721
10498660 4 16950558831393742285
12236239 1 17418100901150910667
12730499 353 18260274070002917739
13533116 47 18202565107492790601
13836976 161 17917715707826534278
14170010 4 18342455959262842016
14528608 73 18187079564494969471
17844677 252 18341336613439325513
20645477 70 18272938215193645270
21279426 13 18335129853374330205
221357 26 18409169883080632340
22289505 5 18334293145666478932
23559900 14 18186525436019278251
2871803 45 18113054934995400917
29717793 49 17989210334999696479
3004659 81 17775569727663995103
3060560 45 18412830187992898006
42630746 31 18343017826673547120
46194498 28 18412830174769899220
465052 167 17847065497573207095
5281201 14 18411421670230851332
6327066 14 17903921402939343524

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
13.75
2.16
1.19
24.27
1.1
-0.32
-4.04
4.25
-2.58
0.2
-0.36
-0.19
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.754

> <PUBCHEM_SHAPE_VOLUME>
226.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
