103499
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    3.2071   -1.6556   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.1782    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.7469    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    0.0059    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.5746   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    1.6755    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    1.2914    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -1.7363   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.3261    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.3457    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    2.4998    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.3047   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -0.2327   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6881    1.5483   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.3212    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.6466    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -1.5199   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.8331   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    0.4964   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.9823    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    2.5477   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -0.9583   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.1659   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -2.5307   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -3.0728    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -2.8634    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -1.9522    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2131    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    3.1385   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    2.2892    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    3.1340    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    0.0006   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    2.4445   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.6745   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    1.4252   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.0274    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    1.4135    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -0.0835    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227   -1.9762   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  3  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103499

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.15
11 0.14
12 -0.28
13 0.42
14 0.14
2 0.14
28 0.15
39 0.4
4 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001944B00000002

>  <PUBCHEM_MMFF94_ENERGY>
47.1187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335986462150188793
10922523 26 18412548673807327422
11132069 177 18412546483584976881
12382932 28 18412545444213323930
12553582 1 17835250316871659174
12932764 1 17989212589789084910
13024252 1 17967813864487892755
13083527 12 16909717725361941047
13581323 91 18411983567648207564
14115302 16 18041563645274857031
14144814 61 18334297543776124418
15669948 3 18341897432571880222
15852999 172 16559035977826594734
16945 1 18261689102955272349
17804303 29 18199192776565837302
18511873 20 18259985967907057989
20510252 161 18271807865336973193
20525323 117 18340200886140686634
20528008 55 18060129938534170848
20645476 183 17969244332993833207
20871998 184 18273500061081878687
21501502 16 18194685001845204565
21524375 3 17981047414351190001
22802520 49 18120657091744606281
232386 152 18338519741499471564
2334 1 18122630727595359400
23402539 116 18130494254611271301
23419403 2 17401428031534731124
23463225 33 18409736135847949966
23557571 272 17988648540255288604
23559900 14 18271240526754701784
2748010 2 17978521840405247557
34934 24 18411973676612864024
43471831 8 18189897509227543531
53812654 25 18341896319932926197
6333449 129 18272647926643375665
69090 78 18201712925508700871
7364860 26 18267307719290699508
74978 22 18041005080535785878
81228 2 18270133317865562760
9709674 26 18413674599774422838

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.68
2.38
1.05
3.67
0.16
-0.17
-0.55
0.41
-0.85
0.17
0.13
-0.17
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.396

>  <PUBCHEM_SHAPE_VOLUME>
179.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
