5317844
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.7909    0.6795   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -0.4870    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.8540    0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388   -1.8892    0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6368    0.9274   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -0.2488    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -0.0649    0.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8568    1.2530    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -2.0066   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.4363   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.3906   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -2.9027   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.5043    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.1005    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    1.3260   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    2.6624    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.1844    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    0.9287   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.9432   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -0.5284   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -0.8014    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.2032    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    1.6812    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.4398    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.5327   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -3.0634   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -2.1562    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.4116   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    2.7856   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.6138   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    3.2040   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -2.6508   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -3.9131   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -2.9480    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    0.4199    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.9863    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.5488    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    1.7261   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.6154   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  1  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  1  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5317844

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
5
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
13 -0.28
14 0.14
15 -0.3
2 -0.28
3 0.14
38 0.15
39 0.15
4 0.14
5 0.14
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 6 8 rings
7 1 2 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
005124D400000002

>  <PUBCHEM_MMFF94_ENERGY>
29.3524

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.17

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979075981533745031
11132069 177 18342741852980243435
12077114 3 18188761747996297288
12251169 10 18334571335346538496
12382932 28 18412553123277161200
13140716 1 18123754420078708483
13294875 104 15872512737657650825
13380535 21 18271541835326253206
13380535 76 18342173341044316583
13538477 17 18261389013838110210
13583140 156 17023179405460586704
13764800 53 18059581316538810898
14614273 12 18413105069772419751
14648413 74 17688316689925517961
15219456 202 18266463092048341444
15309172 13 18339655451064190985
15490181 7 18264492771833680583
15669948 3 18337394958331423052
15775835 57 18410865386161703368
15852999 172 18197759038687445100
16945 1 18410859888244751263
18186145 218 18127980702152390836
19868273 325 18122630723368801534
19930374 2 18188201001229152309
20510252 161 18057612172965600634
20525323 117 18341330088634955686
20871998 184 18340217396032084123
21160774 45 18410571825241824517
21296965 12 18335136445352102397
21501502 16 18413672404877264502
21524375 3 18341890757939747747
220403 375 18265886965267248287
22112679 90 17906474446962042431
2334 1 17691408933065593253
23388829 49 17906176500622169327
23402539 116 18269825562427014535
23419403 2 15459809918241804208
23559900 14 18059583469425266908
23598291 2 18040431127414118532
23598294 1 18266461086662585450
257057 1 17764014062493553455
2748010 2 18193287286321708823
495365 180 17835502844027010749
5706482 22 18340756066308443547
69090 78 18411133606811166785
7097593 13 18115291299166175402
7364860 26 17840592496036187334
81228 2 18267867370345078331
84936 182 17624397689393894305
90316 7 18260821631083255456

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.48
2.78
1.07
4.28
1.12
-0.05
-2.05
-1.36
-2.08
0.83
0.17
-0.23
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.576

>  <PUBCHEM_SHAPE_VOLUME>
176.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
