5356512
 OpenBabel05082101313D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.8343    3.0907    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    3.0927   -0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -1.5269   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.5265    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -0.3061   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -0.3054    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441   -2.5846   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -2.5837    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.1487    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.1475   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.6396   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.6404    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.0004    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.0021   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    1.7889   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    1.7900    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.9692    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    1.9708   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -3.9279   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -3.9274    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -2.4968   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -2.4951    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.8960    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.8948   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    0.5101   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    0.5105    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    1.1293    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.1313   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    2.5399   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    2.5410    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -4.7178   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -4.2302   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -3.9140   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -4.2294    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -3.9144    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -4.7171    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    3.0502    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    3.0524   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356512

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.14
2 -0.53
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.03
30 0.15
37 0.45
38 0.45
4 -0.03
5 0.03
6 0.03
7 -0.29
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 19 hydrophobe
1 2 donor
1 20 hydrophobe
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0051BBE000000002

>  <PUBCHEM_MMFF94_ENERGY>
81.552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18337106890844567035
10165383 225 18266203706094033693
10498660 4 18336542819640476005
10670039 82 17182790299435488132
11578080 2 13961947908135891763
12173636 292 18341051899598584989
12293681 160 17832395954868874375
12788726 201 17977372056074579883
128993 33 18410578387493390752
13134695 92 17613702731152550767
13140716 1 18335698317289714608
13294875 104 18270667676527169096
13681431 1 17691691086605295927
13878862 14 17685765836420490837
14386348 128 18410583885051471169
14713325 29 17833001807777882360
14955137 171 18123473774136999346
15490181 7 18410575097548422534
16945 1 17898288303499271314
17134986 127 18339643343308660461
17357779 13 17335898371037589422
18785283 64 18122070801726234633
20465049 17 18127429864112025309
20510252 161 18049436247213825530
20600515 1 16965442117256099008
20671657 1 18265891371782075798
21041028 32 17184749095835012013
21524375 3 18410860961981690218
2255824 54 18196365918779228807
23175994 123 17398393031517939707
23402539 116 17619620724046374118
23419403 2 16897158832972442323
23557571 272 17763464319838497468
23558518 356 18337666542078053150
23559900 14 17388273251455804461
238 59 18120914149806054285
25 1 18200889408616710568
31174 14 17973169426744453497
350125 39 18410011039519897195
3729539 64 17978263498687253694
495365 180 18196637515690523753
5939293 188 17905325130740670507
6442390 28 18264789790233492003
7364860 26 18120939395265090942
7808743 9 18266744777832670064
81228 2 17905891735711449202

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
5.44
4.7
1.29
0.01
3.67
0
-6.92
0
-0.01
0
0
0.31
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
860.991

>  <PUBCHEM_SHAPE_VOLUME>
221.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
