1623625
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6539    2.1645   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -1.3979   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.4805    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.0238   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -0.8762   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    0.9312    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.9731    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    1.1103    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    0.4309    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    1.7711    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    1.0117   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -0.7861    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    0.3637   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -1.4341    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.8593   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -1.9736   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.8962   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.9948    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -2.5375    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    0.4742   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.0555   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.4243   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.1631   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -2.0142    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036   -0.5620   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -0.4100    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    1.8139    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    2.0942    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    1.9639   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -1.2450    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    0.8111   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -2.3863    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351   -1.3639   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1623625

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
5
21
16
25
6
26
13
7
10
11
12
4
15
22
23
28
9
24
18
2
20
14
17
3
8
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
27 0.15
28 0.06
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
6 -0.12
8 -0.18
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0018C64900000005

>  <PUBCHEM_MMFF94_ENERGY>
28.132

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18336261250158205618
11806522 49 18412826876298305726
12500047 106 17968371256568971439
12815109 37 18342454807726465751
13296908 3 18335703879456959601
14251717 144 18341894099835513822
14252887 29 17632300034608439942
15219456 202 18336827584535456009
17834072 14 18411416185420477178
18186145 218 18040425591016936869
19433438 38 18113899329881873975
200 152 17989201543164698735
20201158 50 18411703149545006407
20645477 70 18343582958333256919
20671657 53 18411424968691855428
21501502 16 18342466919555677449
21501925 9 18272370862819487624
221490 88 18336271252947367874
23402539 116 15864070936345174334
23559900 14 18334288794843762104
347723 3 13190340132802566374
4921388 177 16009326378235118491
5493415 88 18411703170993150986
633830 44 11891628935350576634
81228 2 17623871031955919128
81539 233 18191870235130486900
9709674 26 18116152358198546427
9882013 296 16988840545197573022

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
8.52
1.91
0.99
2.36
0.49
-0.04
-3.26
-0.17
0.96
0.19
-0.23
-0.06
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.59

>  <PUBCHEM_SHAPE_VOLUME>
177.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
