62661
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
    1.9784   -1.9860   -0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.4171   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7403    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -0.9243    0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1570   -1.1688   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.3832    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    2.0768    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -0.4507   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -1.0942    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    0.8376   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.4313    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.5005   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    0.8661    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.2364   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.4256   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.8005    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.9340    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -0.8884   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -2.2448   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -0.7056   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.2385    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -0.0390    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    2.0658   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    2.3044    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    2.8918    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -2.8106    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -2.1034    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    1.3382   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -0.9250    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    2.5099   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.3823    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62661

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
26 0.4
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.28
5 0.14
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 6 7 hydrophobe
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F4C500000007

>  <PUBCHEM_MMFF94_ENERGY>
32.1749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336543820103851821
11127187 94 10015865388314638961
11132069 177 18114179778255788869
11769659 78 8214149551115132996
122479 349 18411418367564771133
12251169 10 18186524310558316813
12382932 28 18335140890659155841
12696612 119 18113904883100423700
13214271 11 18334574680978271469
13675066 3 18272081713147779858
13705890 14 9583520919340440540
13897977 13 18337675320811663069
14026960 21 18336550520168476444
15219456 202 18337955588760021855
15653759 3 17967814920669870600
15775835 57 18201158844567826072
18186145 218 17846221102733979160
20281475 54 8574716822933047198
20361792 2 13984666962039165527
20528008 55 18333448725379324183
20645464 45 18335986385225957687
20645476 183 14979949251463034917
20711985 327 16153432756963765415
20871999 31 11815895643960157619
21524375 3 18202277035003416142
22485316 2 10737286857034895896
22854114 111 18412261744485699816
23402539 116 18336259133341072743
23403322 49 8718561509663590864
27216 239 18338232773249085321
7364860 26 18269838605936886694
90316 7 17095236995456905061
9882013 296 18114183093907159857

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.51
1.83
0.89
2.58
0.2
-0.02
2.55
1.9
0.78
-0.1
-0.36
-0.02
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.463

>  <PUBCHEM_SHAPE_VOLUME>
155.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
