14422
  -OEChem-10091910143D

 42 45  0     0  0  0  0  0  0999 V2000
   -0.7114    1.7692    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.7692   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    0.6043    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.6043   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.6032   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.6032    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    2.9364    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    2.9364   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.6048    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.6048   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    1.7715    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552    1.7715   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    2.9376    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.9376   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -1.5009    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -1.5009   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -0.8744   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.8744    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -2.6665    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -2.6665   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -2.0398   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -2.0398    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878   -2.9359   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -2.9359    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -0.3132   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -0.3131    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    3.8596    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    3.8595   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    1.7894    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.7894   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    3.8443    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    3.8443   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.3062    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -1.3062   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -0.1866   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -0.1866    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -3.3643    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -3.3643   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -2.2498   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -2.2498    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674   -3.8435   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -3.8433    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  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 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14422

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
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
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 3 5 7 11 13 rings
6 10 16 18 20 22 24 rings
6 2 4 6 8 12 14 rings
6 9 15 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0000385600000001

> <PUBCHEM_MMFF94_ENERGY>
90.0376

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18339649915373534142
10622 236 18410564081099863191
11069576 57 18265329701839763740
11135926 11 18119814869716427109
11315621 136 18335428993176359182
12107183 9 18267596697680849841
12174731 88 17756981212466023018
12422481 6 17774179928461869571
13540713 5 18338531784277215009
13544653 18 18338239400700166501
13583140 156 16629378299745306816
13690498 29 18115323163011534196
13911987 19 17468495049621471861
14347329 18 10014994584049296638
14429380 30 18335421249277088330
1454969 45 18335979861893483924
14848178 5 18410845568818777922
14848178 96 9079119938243984758
14866123 147 18340491054843296355
15042514 8 18341057320369681841
15250474 111 18409449146318172266
15728490 83 18263370204980222659
17492 89 18411423920604037542
17909252 39 18267307710341556328
19141452 34 18124317103739486496
19301679 30 18270413780031929147
19315092 285 17130416003358372547
19319366 153 17835240430062497348
20626108 58 18410004412938838376
20775530 9 18409457993750263992
21585483 132 16982073300897158199
21703447 108 18270394022412370848
22393880 68 17676752237241354847
22907989 373 11386657389972167065
23559900 14 18410566284455061305
23572383 38 18338500997956288418
23622692 118 18411415103120470924
25222932 49 17766284554115960839
3004659 81 18261106417489911087
312423 11 18337402603020054981
312425 83 17022899090409721205
314194 84 18053386775840186563
3383291 50 18269557144546165491
345986 75 17702678790349551161
4280585 95 18189042119372069954
44062 13 18262235521827523981
4461854 278 18130795611462042294
46194498 28 17098331202061400213
463206 1 17970633974316552978
5104073 3 18272654540824693809
5223283 242 17386547121311080349
5486654 36 18261969443997333337
56633871 153 18195816154365090787
5924683 9 18200868483525313209
6058803 2 18338815462572395360
6431902 208 18410854369386440306
7970288 3 18410851062087906338
88748 71 18408328804256986963
9709674 26 18334867146412438760

> <PUBCHEM_SHAPE_MULTIPOLES>
493.91
12.84
4.58
1.2
0
0.43
0
-14.08
0
0
0
0
-0.49
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.171

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$