53470669
 OpenBabel05082101323D

 33 34  0  0  1  0  0  0  0  0999 V2000
    4.8732    1.2558    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.9742   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.5062   -0.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0134    0.0212    0.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1820   -1.0170   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -0.0321    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -1.4889   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6977    1.6768   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.8287   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.4316    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -2.8447    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    0.1532    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -0.2027   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.6132   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.0517   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -0.1609    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.8693   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.2916   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.9325    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -0.7725    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -1.6636   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822    1.0389    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    1.9708   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    2.5782    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    2.3034   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    1.3724   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    2.6414    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -3.6107   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -3.1697    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -2.8182    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    0.9204    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -1.2611   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.0174   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53470669

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
2
23
18
21
3
16
15
20
6
13
12
22
4
19
14
7
5
9
8
11
24
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.28
12 -0.29
13 0.34
14 0.36
15 0.1
16 0.1
2 -0.19
3 -0.19
31 0.15
4 -0.19
5 0.09
6 0.23
7 0.14
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
032FE5CD00000002

>  <PUBCHEM_MMFF94_ENERGY>
36.1195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18272367629120914808
10922049 32 18335990782919170875
11127187 94 16630242605678034460
11132069 177 17894638023763517261
12138202 97 17775003509456544814
12173636 292 18337388339739477398
12251169 10 14345799352926993960
13024252 1 15719665562935368459
13214271 11 18187088355913216289
13839132 238 17606406440941993645
14648413 74 17543344956569176581
14943859 89 18412263917380500968
15775835 57 18341612590187860964
16945 1 17916850409560876671
18186145 218 18130801018618917806
20645476 183 18412820308971862182
20645477 56 18411139173363355256
20653085 51 18411705365600113290
20871999 31 18131062787805724101
21296965 12 17968370156877872333
21501502 16 18197486326003421327
21524375 3 18340481179795967850
23227448 37 18195530513597429844
23402539 116 18267577082116686023
23419403 2 12961293229147882459
23557571 272 18199198450143613588
25 1 18059295366032169168
27216 239 18187368774064384008
305870 269 18261952938570090974
4175511 318 18202285840023684276
528886 8 18411693258192800993
5706482 22 18408879642133855130
76465 3 10810214178204520705
81228 2 17908692170321150195

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.13
2.1
1.09
7.15
1.01
-0.15
-4.57
0.54
-0.57
0.26
-0.35
0.11
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.366

>  <PUBCHEM_SHAPE_VOLUME>
162.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
