4510
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0252   -0.8629   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    0.4949   -0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    0.4604   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -2.1730    0.3174 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1539   -2.1864    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    1.0165    1.2836 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.3471    1.3011 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5144   -0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    1.0114   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -1.8240   -0.0340 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6199    0.6887    0.1072 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6492    0.6250    0.1046 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0076    0.4852   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    0.7200    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.6826    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    1.1238   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.1008    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.7717    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.7254    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.0535    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  6   4  -1   6  -1   7  -1  10   1  11   1  12   1
M  END
>  <PUBCHEM_COMPOUND_CID>
4510

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
16
12
47
52
13
39
41
31
9
51
42
3
38
11
26
43
35
22
37
48
46
19
4
23
55
25
33
45
53
32
36
21
34
29
2
50
15
27
24
18
49
28
14
44
54
7
17
10
6
8
30
5
20
56

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.27
10 1.03
11 1.03
12 1.03
13 0.28
14 0.28
15 0.28
2 -0.27
3 -0.27
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000119E00000010

>  <PUBCHEM_MMFF94_ENERGY>
57.3881

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.662

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260832583365774893
10922049 32 18343305872417483638
11543360 7 15697993067744411693
12119455 92 18113328704816457597
122479 349 18129657633715934664
12346645 44 18201160957908189025
13380535 76 18410575089085049607
14897335 6 18411978061721979119
15219456 202 17969214530548134085
15375462 478 16443062798485287437
15775835 57 18343579633812213741
18186145 218 17988921176020947328
200 152 12463578365691093436
20279233 1 17894640219209009153
204376 136 18408608084220566205
20645477 56 18335697295636624436
20645477 70 18195802973822492575
20871998 22 7853583438722182680
21524375 3 18273214196537919076
23402539 116 18342450452313344228
276578 36 18411135818719363242
366044 4 18413107273032542342
528862 383 18188762843165563170
81228 2 17832410274120709050
81539 233 18113615647080878986

>  <PUBCHEM_SHAPE_MULTIPOLES>
240.93
7.51
1.7
0.94
0.16
1.54
0.13
-4.05
0.43
-0.05
0.2
0.02
-0.11
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.31

>  <PUBCHEM_SHAPE_VOLUME>
145.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
