5370052
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    4.2271   -0.5507    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -0.1666   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    1.2289   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0342   -0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5297    0.9597   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -1.3326   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    2.5289   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    1.4535    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.3747   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.1268    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.5114    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -2.5306   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    0.2554   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    0.3466    0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7288   -0.4675    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.0834   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.7436   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.9528   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.8010   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    3.3691   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    2.4312   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    2.2001    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    1.8333    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.5371    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.0541    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -2.4916    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -3.4724   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.5218   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.5469    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.3473   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.3935    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -0.5406    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -0.0129    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.4984    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -1.1121   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  6  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  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
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370052

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
23
6
19
20
16
7
18
21
15
2
26
13
22
27
14
10
17
9
8
5
24
3
4
12
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.29
11 -0.14
12 0.14
13 -0.29
14 0.42
2 -0.68
25 0.15
26 0.15
30 0.15
35 0.4
4 0.28
5 0.06
6 -0.28
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
3 3 7 8 hydrophobe
6 3 4 5 6 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0051F0C400000017

>  <PUBCHEM_MMFF94_ENERGY>
31.359

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409450275699061069
10980938 120 18341895164576122054
11132069 177 18272080591760583582
11471102 20 18409164419908579565
11471102 22 18335995198250845011
11680611 10 17609752538103429218
11806522 49 18273489074724392455
12032990 46 18335990765939696774
124424 183 17894629245050505787
13380536 305 18337678627936474708
13862211 1 18338793425696027734
13922767 16 18342173366972220025
14251717 144 18412260623446702591
14252887 29 18201727210707272278
14344429 50 17632576080266596288
14993402 34 18411423912267063870
15219456 202 18113906000124073833
15775835 57 18202003273940612029
16945 1 18411141325078394292
18175812 5 17822013133639563919
18186145 218 18202010970574818821
193761 8 17905889532682999878
200 152 18201430377423058549
20201158 50 18261676987053048995
20279233 1 17967257477439698107
20339313 130 18335991916716800877
20511035 2 17984701383690159374
20588541 1 18413671297028734358
20606313 2 18409165493724159111
20645477 70 18409444757267752007
20671657 1 18266746976560097885
21501502 16 18122908891257883958
21730867 7 18334297582620714607
23402539 116 18271235045843857718
23419403 2 15519464029107729326
23493267 7 17386275485619413549
23558518 356 17685485855416041754
2748010 2 17979064986649543534
3060560 45 18341607109920575895
53812653 166 18342172297594006618
77492 1 17704355463787431253
81228 2 16611940865588684331

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.54
2.14
1.03
5.39
0.09
0.32
0.77
0.41
-1.06
-0.23
0.44
-0.25
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
596.396

>  <PUBCHEM_SHAPE_VOLUME>
174.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
