6005821
  -OEChem-10271505223D

 42 42  0     0  0  0  0  0  0999 V2000
    3.0135   -0.2443    1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.4309   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    1.6150    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    0.3698   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    2.8587   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.8835    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    4.1086    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -1.2784    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -1.6006    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    5.3519   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -1.2858    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.4826    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.7933   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.5118    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -2.4296   -1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -0.1824    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -1.4932   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -0.6876   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.7775    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    1.4891    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.2375   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    0.5449   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    2.7151   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.9970   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    3.9864    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    4.2466    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -2.2208    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -2.5090    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    5.2600   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    5.5211   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    6.2332   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -0.0897    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -2.4221   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588   -0.4995    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -1.4743    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.2753    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -2.6206   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -2.0919   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -3.3653   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    0.4431    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -1.8865   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699   -0.4543   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6005821

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
12
37
19
34
14
7
28
35
3
36
39
10
33
31
5
4
2
21
20
11
15
32
24
23
29
17
16
27
22
8
30
13
26
25
6
9
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
11 0.03
12 -0.15
13 -0.15
14 0.28
15 0.28
16 -0.15
17 -0.15
18 -0.15
2 -0.56
28 0.15
32 0.15
33 0.15
4 0.14
40 0.15
41 0.15
42 0.15
6 -0.28
8 0.7
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe
6 11 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
005BA43D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.9012

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18047764693281801639
11036077 51 16534819578250174560
12788726 201 18261400988244101620
13134695 92 18262505013486665628
13681431 1 18338526351253738244
13965767 371 17552666663573431377
14181834 199 18191302890945064719
14250199 8 18267867375230681439
17980427 23 17916297410904034585
18785283 64 18047483489236067225
20388701 513 18337104554091317458
20600515 1 18411698828939756386
20671657 1 18047752890748582589
21524375 3 17185606156548652020
2255824 54 18052545657517934037
22620623 9 17693970417444160014
23402539 116 18341035372438004626
23419403 2 17842239762186875529
23557571 272 18337670811401905606
23558518 356 17828203195078175418
3286 77 17895192276920100827
4175511 71 18339095838389788877
5939293 188 18265332991948254956
6992083 37 18129678421494842803
7364860 26 18196378245367120709
81228 2 18118131277101452328
9981440 41 17184177887013292313

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.36
5.01
1.34
1.5
11.78
0.09
-5.04
-1.29
-2.03
1.91
-0.46
-0.62
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.248

> <PUBCHEM_SHAPE_VOLUME>
213.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
