5809936
  -OEChem-05062403133D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.0653    2.2434   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.4767    0.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -0.3683    0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.4723    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    0.2963   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    0.0153    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.8859    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.2008    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -0.9390   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    0.4101   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.3365   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -1.8383    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    1.7270   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.6752   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -1.8122   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.3189   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    2.3836   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.3357    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -2.4367    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.6796   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -1.4480   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    1.0869   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -2.0479   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -2.4479    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    2.2658   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -2.8650   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.3393    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    0.2539   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    3.4430   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    2.8642    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    2.8220   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.4687    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -3.4966    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -2.1478   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -0.9064   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -1.3292   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -2.5075   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5809936

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 0.56
15 -0.15
16 -0.15
17 -0.14
18 0.14
19 -0.15
2 -0.46
20 -0.15
21 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.49
33 0.15
34 0.15
4 0.09
5 0.03
6 0.1
7 -0.14
8 0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 12 16 19 20 rings
6 4 5 8 13 14 17 rings
6 6 7 9 10 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0058A71000000001

> <PUBCHEM_MMFF94_ENERGY>
89.5657

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18270666672232763944
10616163 171 18411136905177764703
11405975 8 18341612585835021200
12107183 9 17541089871052886370
12403259 226 18411133632776708024
12596602 18 14620500251220729079
12916754 54 18342179976821562656
13288520 33 18412265021424479407
13402501 40 18413109467571472182
13544653 18 18342461495048373153
14341114 176 18411705391396505164
14790565 3 17618505381285741561
15196674 1 18410573998147389160
15352361 1 18410856581114632566
15961568 22 17750232685389359492
17492 89 18410292476148110514
17844677 252 18413113865659882504
1813 80 17385999628665557325
18681886 176 18410854370229887602
19141452 34 18271810172504556887
200 152 17917709084981240472
20374829 77 18409445877705563866
20645477 70 18131072636677514710
20871999 31 18333730191544534631
21065201 7 18334003978519392216
21267235 1 18409455795085704643
221357 26 18411697686040319466
221490 88 18411984676308978224
2215653 11 18341040879107694119
22393880 68 18335135346056778302
2297311 6 18408610266417503935
23402539 116 18260828176966569582
23557571 272 18341055137750387172
23559900 14 18410847776537612664
239999 70 18343022212062243382
2871803 45 18335416885131054874
3004659 81 18260264161644987386
335352 9 18409446973908499349
4214541 1 18410856529691199481
5104073 3 18343297042434209264
5281201 14 18411139143119249188
5283173 99 18261103042025736541
59755656 215 18336264552788167999
7495541 125 18202281424944899592
77779 3 18411136935115434952
9709674 26 18335422429828118178

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
12.55
2.7
0.73
6.68
0.53
-0.01
-6.08
-1.93
-1.05
-0.04
0.09
0.02
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.254

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$