442009
  -OEChem-05052403463D

 50 53  0     1  0  0  0  0  0999 V2000
    0.8498    1.9861    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.5473    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -2.6827    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -2.3256   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    0.3768   -0.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2385   -0.2504    0.5430 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3226    0.1183   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    1.8469   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -1.5904    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.4199   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.0866    0.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2770   -0.3000    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -2.2673   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    0.9848    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.7718    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.7794    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.6903   -2.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -1.4144    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.1597   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    0.0373   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -1.2397    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603    0.2188   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    0.8176   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    1.0687    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.1471   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.0209   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    2.5552   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.2662    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -1.4145    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.6355   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.7865   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    3.0828    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -3.2403   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -2.4720   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    1.8557    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    0.3437    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    0.6507   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    0.4330   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.2898   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    1.7822   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    2.1577   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -0.7384   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -2.9247   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -2.2688   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.8367   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    0.8561   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    0.2068   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832    0.6405    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306    1.1080    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    2.0991    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442009

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 0.42
12 -0.14
14 -0.14
15 0.66
18 0.08
19 -0.15
2 -0.57
20 -0.14
21 0.08
22 0.14
3 -0.53
4 -0.53
41 0.15
43 0.45
44 0.45
6 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0006BE9900000001

> <PUBCHEM_MMFF94_ENERGY>
102.7041

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.631

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18260263062328369877
10863032 1 18410865351749224014
10948715 1 16443072728644782532
11578080 2 17559392659541725955
11796584 16 15410890735162789325
12236239 1 17458057171126889088
12553582 1 18411697656455849665
12788726 201 17772771389025131001
12892183 10 11455893507996674398
13134695 92 17632857533715787880
13140716 1 18191588759694821049
13224815 77 17968371334194796339
13544653 18 16773812380547655388
13583140 156 15768350898631410955
14713325 29 16524722668435131932
14790565 3 18194415402770020201
1601671 61 18333449833127718613
16752209 62 18264759970587058237
16945 1 18337974353883607692
1813 80 16373793437577088922
18186145 218 18272360980548242825
19765921 60 17023192672962548336
19862831 5 18260271840893350223
20645477 70 17275099565577676125
20691752 17 18113888390710797819
20739085 24 15603444550964844616
20905425 154 17766274276143020551
21069387 34 15482676792451352871
22182313 1 18268984474607083771
23419403 2 17055855985543438018
23493267 7 17531250599204428083
23557571 272 17915446419180202579
23559900 14 18413673522085277972
2748010 2 17544763785919713186
2838139 119 16734123412763168020
34934 24 18412825811056765278
463206 1 17631451172466168639
465052 167 10663815286712043676
474 4 15864364596054355388
495365 180 17560504183997875475
633830 44 18202277014193243757
6442390 28 14707510116727318153
9981440 41 17030805859394394916

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
8.33
2.31
1.68
7.21
0.99
0.25
-0.83
-3.35
-0.18
0.08
-1.21
-0.61
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1033.19

> <PUBCHEM_SHAPE_VOLUME>
251.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$