2176
 OpenBabel05082101303D

 52 54  0  0  1  0  0  0  0  0999 V2000
    3.4643    1.4480   -0.9214 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -1.1698    0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    0.9046   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    2.4395   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -3.0362   -0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    1.0932   -1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -3.8651   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.5753   -0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    2.0311   -0.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    1.8635    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    2.7717    1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.0912    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -0.5691    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    1.0224   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -0.1887    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -0.2470    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.5988    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    3.3877   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    1.3250   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -1.2810    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -1.9534    1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.9542   -0.7899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5516   -2.5476   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    2.2721    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    2.1213   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -2.7079   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    2.5188   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    3.1472    1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235    3.0425    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -3.7085   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -5.0773    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    0.2796    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -2.1367    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0609   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    3.8206   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    3.3456   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -1.5576    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.7547    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -1.3606   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.9941    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.8489   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.2954   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -3.1280   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    1.7245   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    2.4208   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617    3.5490    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592    3.3586    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -3.1535   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -3.1550    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089   -4.9946    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -5.6498   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -5.6513    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 40  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  6  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2176

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
25
70
10
43
80
59
33
69
77
2
44
39
34
62
73
63
47
53
35
3
22
50
5
31
71
40
46
81
14
36
51
32
24
4
86
55
37
11
79
57
58
19
66
42
61
84
18
83
26
13
9
54
67
41
76
64
7
85
38
78
30
15
23
29
75
27
12
8
6
16
48
72
21
45
28
82
65
60
52
56
68
20
17
74

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 -0.55
11 -0.62
12 -0.01
13 0.03
14 0.21
15 0.05
16 -0.15
17 -0.15
18 0.36
19 0.62
2 -0.36
20 -0.15
21 -0.15
22 0.56
24 0.43
25 -0.15
26 0.87
27 -0.15
28 0.16
29 -0.15
3 -0.65
30 0.28
32 0.15
33 0.15
37 0.15
38 0.15
4 -0.65
40 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.43
6 -0.57
7 -0.43
8 -0.57
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
6 1 9 12 13 14 15 rings
6 11 24 25 27 28 29 rings
6 12 13 16 17 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000088000000019

>  <PUBCHEM_MMFF94_ENERGY>
104.6788

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18122310572180559859
10190206 1 18045236083327374884
10675989 125 17543354212097612373
1100329 8 18409441458442750584
11421498 54 18046625878334778714
12293681 160 17111024079518812348
12633257 1 18263078821054347948
12788726 201 18197500833711883478
13140716 1 18338220610371064984
13540713 5 18260266382733780220
13583140 156 16951403209052839937
13692114 37 18201423763062925863
14117953 113 18049154467273715189
14400156 413 17612572824974872471
14863182 85 18051422759777348676
14955137 171 18118690916257489768
15475509 84 18267298914750037859
16728300 4 16522981664802934674
17138139 8 17842238620532365493
20739085 24 17690287006093326272
20775438 99 18057880239207998975
21033648 144 18335685140536441652
21033648 29 17835771159466929512
21344244 78 17978205472951311626
23558518 356 18191595361270739844
23569917 315 18198336261345660495
23598288 3 18343015639991985279
244849 19 17275111600492757982
25147074 1 18187083979737063612
283562 15 17688031229193393428
345986 75 18193544799602554843
4340502 62 18057883537552639393
465052 167 17824552872387655344
5104073 3 18265870546498794266
7064713 232 18198895925147316744

>  <PUBCHEM_SHAPE_MULTIPOLES>
585.79
10.89
6.02
1.52
1.38
5.8
0.23
-0.9
3.49
10.65
-0.19
-0.87
-0.44
-3.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1239.713

>  <PUBCHEM_SHAPE_VOLUME>
329.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
