6017272
 OpenBabel05082101313D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -2.4278   -0.8848    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    1.2135   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.3355    0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5037    1.1461    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    0.0170   -0.6746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8122   -0.9498   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.3559   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.5592   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -0.2709   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    1.0380    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.3135   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    1.3112    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -1.0401    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.2722    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -0.5585    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460    1.6913    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    1.6136    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.4529   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -2.0353    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757   -0.5379    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -0.7800   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    1.4121   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.6050   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    1.8867    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -2.3414   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427    2.3327    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.8491    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    0.4849    0.4976 H   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  6  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6017272

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
3
13
9
2
7
12
11
10
1
4
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.56
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.28
4 0.28
5 0.7
7 -0.29
8 -0.18
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
005BD0F80000000D

>  <PUBCHEM_MMFF94_ENERGY>
36.5186

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18202848772876273160
11615757 297 17989210356042009912
12107183 9 17693664714398605523
12251169 10 18411701014671720015
13237642 15 18408886273483901314
13296908 3 18259982652187095804
13675066 3 17846494807877370546
14123238 8 18411982476826806114
14252887 29 18342742880094806878
15653759 3 18114181912807088156
17834072 33 18272647986983888503
18186145 218 18412546475021247110
200 152 18272360993496305703
20279233 1 17749107790060946059
20645477 56 11743840261814692499
20645477 70 18270961246163953454
21065199 12 18409730646869215688
21119208 17 7925915871954177155
22485316 2 18113615668687558339
22646028 1 13479133501419509504
22854114 59 18411138051801650667
23402539 116 18411412934805551991
26918003 58 18335419066858091488
351380 180 18409446998913320883
42 15 18335422352624162678
4214541 1 18410856534112780345
449060 50 18411136969839339228
5104073 3 18411136905066528032
542803 24 14692572134540529890
69090 78 18409728490943813291
77779 3 18411420600557134600
9709674 26 18409737248313739867

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.28
1.36
0.78
1.99
0.1
0
-0.63
-1.69
-0.34
-0.04
0.32
0.04
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.263

>  <PUBCHEM_SHAPE_VOLUME>
156.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
