77281
 OpenBabel05082101303D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.2402   -0.0348   -2.5711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.0005   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    0.0634   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.3274   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    1.2624   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -1.1106   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.9165    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.9096    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    1.2969   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -1.7415   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.5715   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -1.0511    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -3.0815    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    3.0191    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.3564    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -2.9067   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    2.6808   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    0.1823    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -3.5766    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    3.4046    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -2.0872   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -1.5157    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    1.5745    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    2.2541   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.2498   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    1.0304   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -1.1457   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.9628    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -3.5913    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    3.5644    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    2.3182    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -3.2849   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    2.9731   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756    0.2297    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -4.4790    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    4.2621    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  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
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77281

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.41
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.66
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.18
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 6 9 12 15 18 rings
6 4 7 10 13 16 19 rings
6 5 8 11 14 17 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00012DE100000003

>  <PUBCHEM_MMFF94_ENERGY>
114.8936

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 17407398032811132345
1100329 8 17763470508465027336
11578080 2 17823125723126622669
12532896 13 17910106150864183564
12553582 1 17978231552340547515
12716301 132 17542524063690908948
12788726 201 16969684608515017445
13004483 165 17543341662239668099
13132413 78 18194965127991038501
13140716 1 18266171914756158291
13294875 104 18130776897608382224
133893 2 17976780368521329103
13464514 151 18270418160085960293
13681431 1 18196067985408725148
13878862 14 18265602214286110533
14022347 108 17478921306307174287
14081887 123 17617076028795604682
14178342 30 18117850021774774195
14223421 5 18336547205102291071
14787075 74 18335711507403663342
14817 1 12186101384714519990
15375462 189 17972896756313842035
16945 1 18058164106238308261
17980427 23 17414977085885785209
17980427 26 18341320201725852980
19591789 44 18195247943066019634
20028762 73 16901884890890358223
20510252 161 17621323863125396049
20567600 347 18192145121516420451
20600515 1 17769940069410806897
20645476 183 17903918103855483012
20905425 154 18271813371516798861
21421861 104 18337118851963996025
21524375 3 18056479680078541965
21650355 55 17617368489955467891
21731228 192 18051406563445236473
22112679 90 17693116070838659220
23366157 5 18260548909502770165
23419403 2 17753019770796416534
23557571 272 17836360446154346062
23559900 14 18339349774395153563
23728640 28 17691105451119589720
25222932 49 17839453738026591671
2748010 2 17403197265860196254
298252 57 16986883573155485236
3091708 16 9328924581927668314
35225 105 17253395390665421353
352729 6 17615694371970003861
3759504 43 17977107082684474316
404807 78 16168005920898999839
43471831 8 18266170828472356019
458136 41 18264224658484228257
5895379 119 16986329162235540441
6138700 20 18412270524005449652
6442390 28 17978522154143504147
68419 9 17128136693919986135
7364860 26 18412544297362090703
7471813 234 17984681360837819421
81228 2 17261023329839826193
84936 182 18412550937350057345
90316 7 17619346507226413403

>  <PUBCHEM_SHAPE_MULTIPOLES>
415.44
4.86
4.62
1.47
5.96
0.63
-0.64
-0.7
0.13
-5.19
2.04
-0.55
0.06
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
909.499

>  <PUBCHEM_SHAPE_VOLUME>
224.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
