10332210
  -OEChem-12282219133D

 38 37  0     1  0  0  0  0  0999 V2000
    2.7621   -0.4106    1.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.0897   -1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    3.3453   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    2.4774    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.0303    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -2.5940   -1.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320   -1.4423    0.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    1.0175    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    1.0636   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6669   -0.2144   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -0.2013    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -1.6793    0.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3092   -1.1971    0.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4523   -0.5261   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -1.4606   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    2.3358    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.3938    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.9198   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    1.0601    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.0376   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -0.2747   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -1.1206    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -0.1003    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.6838   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -2.2165    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.3996    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787   -2.0666    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -1.5479   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -2.3484    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -0.0776    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.9727   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    0.5261   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -2.1183   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.3565   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.4144    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -2.3211    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -1.3884    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    4.1743   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10332210

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
389
498
399
96
311
494
402
135
33
431
203
215
42
46
34
497
426
363
204
200
264
211
253
249
252
119
518
234
134
415
73
170
7
330
113
382
260
10
191
9
62
369
114
3
327
458
195
314
505
516
174
274
454
392
265
284
198
80
232
158
489
24
8
25
445
338
37
92
190
52
180
108
30
29
14
151
500
216
434
50
130
345
187
317
5
443
43
132
417
208
19
212
131
111
59
447
171
310
38
235
39
394
385
267
470
342
188
66
69
356
124
120
28
344
319
6
13
49
21
181

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 0.33
13 0.28
14 0.57
15 0.27
16 0.66
2 -0.57
26 0.37
3 -0.65
33 0.36
34 0.36
35 0.4
36 0.36
37 0.36
38 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 3 4 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
009DA83200000001

> <PUBCHEM_MMFF94_ENERGY>
15.0886

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17531235119862529820
12553582 1 18341895208005947383
13464513 79 18272087227495462634
14123255 52 9079106748779077447
14252887 29 18202005404097035427
14787075 74 18333450962988739714
15342816 4 18114180791731109083
15422964 175 18341612555981363551
18186145 218 11458720356306799879
20097449 115 18409445869337383165
20369508 70 18261673770301775287
20626108 58 17458334217670531675
20645477 70 18263643030293029967
20671657 53 18407760339850465609
20871998 22 18342741775923968197
21452121 199 18186800287824512173
2255824 54 18194128631955715373
23419403 2 17751890675645454556
23557571 272 18126562323689329812
23559900 14 17979066090450987126
31174 14 17632002053903540698
3421961 26 18410856607496327177
4990 188 12396302543300561747
57672749 33 18271800280424897224
5902787 121 18335137592187335753
6049 1 17770779010095060966
621550 5 17344644642881911740
7364860 26 18268993261888774657
81228 2 17979927011944632761
9841814 1 18410300241548539585

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
9.28
2.8
1.18
13.36
2.03
-0.08
-7.98
-2.01
-0.52
0.37
-1.1
-0.05
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.06

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$