37542
 OpenBabel05082101303D

 29 30  0  0  1  0  0  0  0  0999 V2000
    1.2939   -0.5362   -1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    2.2421    1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    1.7108   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -1.9647    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649   -0.5779    0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    0.1684    0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    0.3326   -0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -0.5832    1.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    0.3169   -1.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.6283    0.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820    0.9020    0.7343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7016   -0.6060   -0.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7021    0.5553   -0.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9584   -1.9099   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -0.3760    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.1370    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -0.1655   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    0.2502    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.5210    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -0.5967   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    1.3972   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -2.7741   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -1.9890    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.8197    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    1.4862   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -0.6171    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -1.9329   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    0.6721   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    0.3262   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  1  0  0  0
 11 13  1  0  0  0  0
 11 18  1  1  0  0  0
 12 14  1  0  0  0  0
 12 20  1  6  0  0  0
 13 21  1  6  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
37542

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
37
28
32
15
52
24
53
47
27
11
23
38
58
31
16
51
13
5
25
7
54
48
20
33
60
1
39
21
55
6
26
12
34
40
59
4
19
56
3
49
14
35
18
46
43
9
50
22
57
2
45
17
30
10
44
41
36
42
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.28
15 0.04
16 0.43
17 0.72
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.37
3 -0.68
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 8 15 cation
3 7 8 16 cation
5 1 10 11 12 13 rings
5 6 7 8 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
000092A60000001C

>  <PUBCHEM_MMFF94_ENERGY>
35.7909

>  <PUBCHEM_FEATURE_SELFOVERLAP>
68.734

>  <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18261673799839272675
12916748 109 16732987535594281749
13134695 92 18342173371315101820
13296908 3 18187372051245542275
13571099 22 18260270741450397930
14144814 61 17489879236309692465
14251717 144 18343021068910067110
15375358 24 17895193358708098536
16945 1 18271813475049382736
18186145 218 17967246473569909965
19026448 4 18040155132377918559
192875 21 17917990551209890931
200 152 18201438051801823947
20279233 1 18041286546753789442
20369508 70 18410005520771466234
20559304 39 16702028564820465512
20645477 56 17458632271547994029
20645477 70 18409735045053325038
21501502 16 18270411485765006072
21501925 9 18059853922592859562
2255824 54 17845653771660851240
23493267 7 15140971616869728913
23526113 38 18114186371051804601
23557571 272 17168714153257921949
23559900 14 18040434395530880828
3060560 45 17417821676958875940
3286 77 18413103944316843437
32948 21 17459186296200730407
347723 3 11314313811537032298
4990 188 17676204658754404827
5281201 14 18186522103040293541
5374978 207 16057161709543423723
633830 44 17749380460771275751
77492 1 16916795097247803049
81539 233 18263368152227843596
9709674 26 17677340531554378875

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.58
8.46
1.59
1.19
6.43
0.09
-0.03
-2.21
1.3
-2.47
-0.26
0.51
0.11
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.525

>  <PUBCHEM_SHAPE_VOLUME>
169.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
