7657
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0654    1.3235   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    1.8740   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.6948    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.7494   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    0.1550    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    0.0402   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.1380   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    0.4070    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.9486    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -1.0114   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -1.6410   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.6447    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.4456    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -1.3539    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -0.8491   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.3493   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6563    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.1744    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.4084    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.2958   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -1.7641   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.9631    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.9594    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -1.5638   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -2.6489   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -0.9077    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    1.0622    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -2.1718    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -1.2407   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7657

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.42
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.42
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DE900000005

>  <PUBCHEM_MMFF94_ENERGY>
47.2278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409451388216929517
11127187 94 17167860889880972995
11543360 7 14851893581439984730
11615757 297 17775282772672673856
12251169 10 15913331316501308465
12363563 72 18113905978417135177
12633257 1 15338562755754169355
128620 24 18040436602985808910
13296908 3 18335419049746884788
13675066 3 13183022929985126308
14004511 7 10087640403242115904
14289901 80 18130784560056599344
14386348 63 18259985989572025995
15239191 94 18130787837095468902
15309172 13 17418372484664970998
15375358 24 18260256447989082549
15375462 189 17775566455062017210
18186145 218 16153434951813489540
19107657 162 18334294266489302154
19141452 34 18411987979376433115
19422 9 17561082505750012164
200 152 18060128856466078469
20112054 13 11167945766257055955
20279233 1 18113896052594765859
20281475 54 18413111670952537228
20300324 65 13406797748457369899
20432913 95 18272932734546350058
20645476 183 13551464900013156145
20645477 70 18129369424014083678
20671657 53 17313100877782708477
20871999 31 17458338624723624669
21079973 296 18113336444331564306
221490 88 18340208475838853462
22485316 2 18342174449156272537
22646028 28 18409167722780569647
23402539 116 17748825177392558196
23403322 49 18186236221358630035
23557571 272 17822281358347164020
23559900 14 17968087578585105386
27216 239 11815891275983854535
2871803 45 18334850606483059503
3082319 5 13912322399618573209
4921388 177 16660653938125365891
5104073 3 18342171112573241920
548570 60 9799690385280893250
633830 44 8430322350456311000
6430166 295 10807938154484446764
83771 10 18343021094568737265
90316 7 16486983890490615305
9882013 296 17988925591152044422

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
9.04
1.64
1.12
3.49
0.01
0.08
-3.43
0.32
0.06
-0.23
-1.1
-0.02
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.208

>  <PUBCHEM_SHAPE_VOLUME>
169.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
