10409
 OpenBabel05082101303D

 44 44  0  0  0  0  0  0  0  0999 V2000
    3.7394   -1.2450    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.1283    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    0.9508    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -0.6476   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    1.9835    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.4247   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    2.5450    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.3908    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    3.3288    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -3.2241    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.6138   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -2.4544   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.1430   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.4573    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    0.8274    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.6768    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    0.7908    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -0.5862    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    0.2667    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4717    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    0.0558   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -1.3456   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    2.7947   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    1.5285   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.7062   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -1.9856   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.7299    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    3.2012    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154   -3.0782    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -1.8546    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    3.6478    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    4.2523   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -3.9476   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -3.8150    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    3.1798   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    2.6776   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.9482   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -3.1880   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.7924   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    0.5598   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.9737    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -0.7547    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.2520    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    1.2437   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10409

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
49
32
55
50
63
42
51
38
16
14
52
46
41
56
35
57
30
25
54
48
43
17
19
47
15
33
58
62
23
28
12
39
3
53
26
18
37
8
20
6
7
45
59
60
31
40
4
29
24
36
44
21
9
61
5
11
34
27
10
13
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
15 0.06
16 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000028A900000031

>  <PUBCHEM_MMFF94_ENERGY>
15.5237

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18194681462850006006
10730089 88 17913242856370812878
10759866 29 16168043381144233604
12054548 360 17259074991183682774
1420 336 18339081613147082570
14251711 518 18265612074549216491
14251745 187 16324569873511219921
19591789 44 17690566286780144150
20905425 154 17331965426376486342
23419403 2 15896351622647109083
23590187 152 15598921151727486971
238 59 16470622366842053839
2748010 2 16825868461942869578
2803657 2 18339360871888825004
2897 32 18410575054725025341
44154327 71 18268718203756409833
5282274 181 16686279972008305425

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.88
4.38
1.05
0.74
0.17
0.11
-0.63
0.19
-0.85
-0.25
0.13
0.3
-0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.704

>  <PUBCHEM_SHAPE_VOLUME>
199.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
