73045098
 OpenBabel05082101323D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.2420    1.1019   -1.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.6238    0.8993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8836    0.8593    1.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1029   -0.7047    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.1406   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0532    0.3399    0.6743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0319    1.8468    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.7526    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    1.0635    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.4982    1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.9448   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.0118   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.4802   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -2.6022   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.2311   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -1.1728   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.1326    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -0.5507    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.7190    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -0.5293   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.3427    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.6857   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    2.8709    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    2.0188    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    2.5358    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.5835    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.1303    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.5668    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -2.5185    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -1.0866    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -1.1737   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.6061   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.2610   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -3.2932   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.8662   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.7839   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    1.9935   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.9423   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    1.6767   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -1.3936   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -2.0848   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -0.9632   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  1  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  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>
73045098

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
31
9
20
16
29
32
33
18
11
36
22
34
4
37
30
19
21
6
25
15
17
5
2
27
39
24
3
8
38
28
12
7
35
13
26
10
40
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
13 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
045A946A0000001F

>  <PUBCHEM_MMFF94_ENERGY>
50.2653

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18124608478916195898
12138202 97 18189066450251174706
12202030 40 15769199540892704653
12423570 1 17192066869846446058
12616999 72 18340758265869717599
12897270 3 18201717340756199509
13132413 78 17030203992245626610
13299463 15 17917996057410607799
13464513 79 18049441741115813715
13571099 52 15574715802489314545
14181834 199 17096352956793463866
144361 1 18409167705595438573
14817 1 17317333044283034826
15163728 17 16806190773129159916
15775835 57 18040991830524832549
16945 1 18271256022458765616
17357779 13 17338984666102394623
18186145 218 17968959521143868916
19765921 60 18114184107746379609
20645476 183 17458907170913918088
21731516 1 14836402514924369223
21947302 44 17677045725009451405
23402539 116 18129647699535544324
23419403 2 17396735401832693881
2748010 2 17552643960181033992
3060560 45 18129361835044092415
3323516 105 18129945697272515959
353137 74 18262245429868949064
528886 8 18130519564610700099

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.66
2.17
1.63
1.88
0.52
0.19
-0.7
-2.38
-0.06
-0.13
-0.44
0.16
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.95

>  <PUBCHEM_SHAPE_VOLUME>
187.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
