6441593
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
    5.5772   -0.3264    0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    1.3858   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782   -0.4300    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.2786    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.5289    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.6843   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.2388    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    0.0759   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    0.6722    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.8489   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2428   -0.0867    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -0.1071   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.1344    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    0.6064    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    0.2014   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495   -0.8925    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -1.0190    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -1.1412   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    0.9598    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    0.8996   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    1.1445   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    1.2095    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172   -1.2748    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -1.3877   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -0.8734    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296   -0.9104   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    0.7734    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    0.6851   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8780    1.3190   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    1.3309    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.4456    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -1.5587   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3417   -0.7175    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3120   -0.7270   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0844    0.6126   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.4716   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -0.7142    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    1.3160    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    1.1605   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361   -1.4021    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -0.4611   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474   -1.5976   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6441593

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.14
12 -0.29
13 -0.29
14 0.42
15 0.66
16 0.06
2 -0.57
36 0.15
37 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00624A7900000001

>  <PUBCHEM_MMFF94_ENERGY>
1.5761

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272092712970273803
11638347 137 17749107764286023930
12091667 2 18202001037006442767
13533116 47 17968085383545958266
13885169 127 8935010269902665671
13968360 50 15985109582729605190
14123256 10 15482672373177729915
14251764 18 13045940196721124349
14251764 46 17418374692536571574
155225 1 18337391639250845716
15690457 1 11891334266360771113
17834076 25 18410855464423142086
18006028 8 12468355756582890407
20281389 69 18411416211686464928
20621476 8 18260546710215757727
20735858 18 15140959556506440747
21150785 3 13542464263415448259
22224240 67 17240482520019227939
232437 2 18407760331081410347
23521765 1 18341894090844613571
246663 6 9151174264186021929
28498 318 18273216366282458654
33684 2 18060700580705473387
4325135 7 17775284963353973045
5283156 175 10447931676261508850
59567204 34 17988647334309431065
59682541 35 18114184163997666513
59755656 520 18409441509692714719
67123 10 18410575101848222855
8209 1 18411419509603773383

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
29.9
0.92
0.64
13.75
0.07
0
2.95
-0.68
-0.79
0.02
-0.03
-0.01
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.441

>  <PUBCHEM_SHAPE_VOLUME>
201.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
