8455
  -OEChem-04242419163D

 43 43  0     0  0  0  0  0  0999 V2000
    2.4023    2.0462    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -0.6263   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.1991   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.1914   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.4088   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -0.8198    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -1.4996    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.3602   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.0840   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.0535   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -0.5702   -1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    0.7734   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.4930    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    1.6911    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.2429    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.4704    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -1.3319    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -1.4445    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.1293    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -1.9060    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -2.2784    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -1.3668   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.0232   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.3035   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -0.5555   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -2.5926   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.9952   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -2.6729   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.3505   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    0.3021   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -0.9481   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.2880   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    1.6602   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    1.1090    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.3171    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    3.2579    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -1.5715    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.4719    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.8683    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -2.2957    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.6318    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.9831    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    2.9507    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
73
65
50
13
78
32
7
76
49
22
79
70
62
51
19
66
31
41
53
59
37
25
34
56
69
74
67
27
72
68
29
2
18
39
48
33
36
60
38
54
75
3
58
16
23
46
57
30
77
43
64
63
44
9
28
26
42
45
35
55
8
40
11
47
24
14
71
52
10
21
20
6
17
12
15
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 0.08
14 -0.15
15 -0.15
2 0.14
22 0.15
3 0.14
35 0.15
36 0.15
4 -0.14
43 0.45
5 -0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000210700000001

> <PUBCHEM_MMFF94_ENERGY>
62.6422

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409726227622252569
11471102 22 18272092720431508570
11543360 7 16588314928886847974
11578080 2 17606094227354435636
12077114 3 11311504519718349411
12202030 40 17822852099624116555
12553582 1 18343587325977399767
12596599 1 17203618102621317599
12707595 3 18411985770982371622
13140716 1 18342738494463907513
13296908 3 18337674217052215977
13760787 19 17894641347983671727
14022347 108 18122644767980515613
14115302 16 17749673982614436059
14178342 30 17916295039770935322
15375358 24 18343010073761672993
15375462 189 18187373124892518579
15635459 17 18338244850581310835
16752209 62 18124031235163894477
16945 1 18273498957180292604
18186145 218 17821729412025744319
18981168 100 11167946852773012721
19049666 15 18187921824450296241
20645476 183 17538023371545602684
20645477 70 18341606066385635807
22721475 48 18410859841131953917
232386 152 18263354790178260850
2334 1 18271241728633888285
23419403 2 16530102531637823592
23559900 14 18127127477345914078
2748010 2 18342172301757449453
5902787 121 18408316696417222995
7364860 26 17988640843632254848
74978 22 18412261765976354055
81228 2 18053666880084331936
8809292 202 18334298647619714219

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
6.09
2.16
1.63
1.48
0.56
-0.07
-1.76
0.21
-0.45
-0.62
-0.12
-0.82
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.928

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$