5407
 OpenBabel05082101303D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -3.7512   -0.4379   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    0.7025   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    1.5292    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.4813    0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4924   -0.9288    0.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5862    0.5153    0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4290   -0.7483    0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0574   -0.9105    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2946   -1.9696   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.6236   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.0117   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    1.8050    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.2407   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.5397   -2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.5872    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.2328   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.7540    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    1.7318    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    0.6343    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    1.0414   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    0.0518    1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    0.9080    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1653    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.2074    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    0.5370    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -2.9356   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.1304   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -1.1180   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -2.5516   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.1094   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.7398   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    1.9484   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    2.6685    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.3049   -2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.3586   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.4595    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.9402    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.0076    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -2.3928   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -2.2463   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -3.0962    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -1.3948    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    2.6792    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    1.5548    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.8583   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.0816    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  6  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  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
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5407

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
36
31
17
16
5
33
14
34
23
4
1
18
32
13
24
8
21
10
7
27
11
35
20
30
3
25
28
6
26
9
12
22
15
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
13 -0.28
14 0.14
17 -0.29
18 0.06
19 0.66
2 -0.57
20 -0.14
21 -0.14
22 0.54
3 -0.57
42 0.15
45 0.15
46 0.15
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000151F00000024

>  <PUBCHEM_MMFF94_ENERGY>
77.8692

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.587

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17968940919440283699
10366900 7 18202278125877409529
10498660 4 17917430955678480498
10646746 165 18202285758013110553
10863032 1 18201722816654976534
11132069 177 18260271828251145189
11370993 70 18413388722134142442
12011746 2 18131631196773582176
12236239 1 18187361051654806250
12251169 10 17967532359140384488
12403259 415 18267308629844742013
12403814 3 17894907417398163829
12507560 40 18412271618320393618
12596602 18 17894911862209222249
12633257 1 16370729265873286616
12788726 201 17755877659084071474
12969540 114 16128646470823844400
13140716 1 18042691791254871460
13224815 77 18411428310150155107
13533116 47 18338797801929910419
13583140 156 17346590911380708110
13675066 3 18333737905258507395
13965767 371 17901678067851804392
14178342 30 17967540089965772034
14289901 80 18202562882362010738
14341114 328 17603585261914995128
14739800 52 18059276739508307880
14787075 74 18272922834899921017
15196674 1 18341614763968709889
15209294 21 18410289237879321736
15238133 3 15502655932366575349
15375358 24 18411421708912041043
15536298 74 18340493261575856046
15788980 27 14707202244876058107
16945 1 18270122443018743190
17349148 13 18261110755828860159
17980427 23 18261671596637068932
1813 80 15068340077783356686
18186145 218 17131563768437037147
19141452 34 13190348976114206337
19784866 170 18335421279209438270
19862831 5 11312055443826593472
20511986 3 18188751934090854545
20715895 44 17825378593057428045
20739085 24 17748827389316618062
21756936 100 17843668110234524496
22149856 69 18196397891686892963
231179 274 17203605999951681040
23184049 59 17967251974879593335
23227448 37 17844799494033654824
23402539 116 18201994473320559709
23557571 272 17702949274093734607
23559900 14 18131359592027071086
26918003 58 15357696387885242168
2871803 45 11671777144301011843
296302 2 18412824694217562043
3060560 45 14979952580173335248
312423 11 13829865560228103367
34934 24 18335137613435344825
350125 39 18268994194202581046
3545911 37 18408610244546827134
474 4 18040721398051509984
495365 180 17703222915113413742
5104073 3 18337963272952127579
633830 44 17416972725075145813
7364860 26 18200316511825201470
7808743 9 18200026391089743648
9709674 26 18410019814385983155

>  <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.32
2
1.4
2.19
0.49
-0.11
-3.85
2.36
0.15
-0.06
-0.81
0.02
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
941.425

>  <PUBCHEM_SHAPE_VOLUME>
233.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
