68144
  -OEChem-06042102363D

 25 25  0     0  0  0  0  0  0999 V2000
    0.7968    1.4693   -1.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.5865   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -1.1696   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.8304    0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    1.3778    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    0.4935    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    1.2411    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    0.9501   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -0.7901    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.6238    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.1231   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -1.6171    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.1603   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -0.7856   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.4307    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    1.1979    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    1.9473   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.1581    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.6388    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    0.8336    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.3097   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    0.4784   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.6168    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.8044   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -2.4969   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68144

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 0.66
17 0.15
18 0.15
19 0.37
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.57
4 -0.73
5 0.2
6 -0.14
7 0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 14 anion
6 6 8 9 11 12 13 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010A3000000002

> <PUBCHEM_MMFF94_ENERGY>
25.6078

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17821729442074762452
10751810 167 17095239228818266657
10922523 26 18261103132193311925
11127187 94 18260831501250092555
11137873 295 18411704287763873163
11715629 250 8718829790400190728
12186901 62 17167855375338228119
13296908 3 18343017808966241632
13571099 22 18413102892197652761
13897977 13 9727343658645436627
14251710 61 18342181080575500918
14350558 41 18410577330957530405
17834072 14 18412255155705239448
17834072 8 18337665331224018173
18186145 218 17821719563992898897
19107657 46 18413108351006341886
200 152 17846774113848097967
20201158 50 18409165519404480475
20279233 1 18408880763283609472
20281475 54 18270124646605718577
20645476 183 16225766332836707787
20645477 70 18201150035573980591
20671657 53 18411141337694621532
20828058 19 18060136548399214065
20871999 31 17967256381579310140
21069387 34 17917138485928435573
22802520 49 17897164830807821489
23402539 116 17022624144336979582
23403322 49 18413108333763169142
23500284 214 8718824301526827956
23559900 14 18340757213439797336
27216 239 9295280643109926047
2871803 45 18409165493951239602
4921388 177 16660938741506760259
581208 293 18271519896844146040
7364860 26 18118968237173332140
76465 3 17632001057523843295
90316 7 14548749399626012651
9709674 26 18263360459371587331

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
7.48
1.75
1.01
3.55
0.22
0.01
3.47
1.74
0.17
-0.01
-0.29
-0.12
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.739

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
