5281515
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -2.4389    0.0601   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    0.3185    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5083   -0.7601   -0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9613   -1.3035   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    1.8053    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.0698    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    1.0218   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -1.7150   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.1587    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -1.6053   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    1.4023    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -0.8386    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -2.6195    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.3141    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.8311   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.0038    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.3060   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -1.5837   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -2.1392    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    2.4129    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    2.1340   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    0.8989    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -0.4484    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -0.7574    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.0988   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.6781   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    2.0270   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.9481    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    3.2364    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -2.6086   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.1214   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.5183   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183   -1.5179    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.7078    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -3.2924    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.0971    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.6574   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.3061   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.8995   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 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
M  END
>  <PUBCHEM_COMPOUND_CID>
5281515

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
005096EB00000003

>  <PUBCHEM_MMFF94_ENERGY>
44.6102

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18269571450285734110
104564 63 17911523095135137480
10967382 1 18413387635422838682
10980938 120 18342462534467420987
11132069 177 18271793632221152570
12524768 44 18057882455115437743
12654215 9 18264756675829833356
12696612 119 18410856538296977846
13140716 1 18340483460376012803
13897977 150 18270674397839919481
14251711 518 18124591972897980435
14251717 144 18413102883919006567
15775835 57 18269279121731597988
15852999 172 17546963827013805972
16945 1 18201435857004859990
17775402 16 18049148982668555895
17844478 74 18186810170986877969
20201158 50 18338509742525287047
20511035 2 18124588936888611746
20645476 183 18043820998476137388
21501502 16 18266742578560948935
21524375 3 18195239138494060030
22802520 49 17840054023655014316
2334 1 18196084667035484747
23402539 116 18269260293228345438
23419403 2 16468323906387658984
23463225 33 18411417327823801064
23552423 10 18409445864936440079
241688 4 17980769238098890122
25 1 18340492256574490676
2748010 2 18269269247712346330
2897 32 18267305339714813008
353137 74 18268989795559737248
63268167 104 18343581862678694376
66348 1 17692532213132069096
81228 2 17042880192935268147

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.59
2.61
1.12
1.89
0.3
-0.11
-0.35
-0.16
-1.14
0.18
0.09
-0.18
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.583

>  <PUBCHEM_SHAPE_VOLUME>
180.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
