3764
  -OEChem-09042105493D

 32 34  0     0  0  0  0  0  0999 V2000
    1.0139    1.9079   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.4861    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -1.9457   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523   -0.3040    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.4687   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    0.3723   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.8671   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.7867   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.1948   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.4887   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.5990   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    1.1906    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    0.1740    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -1.1626    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    0.1285   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    0.0927    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -0.0390   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -0.0751    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -0.1408    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669   -0.6016    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -2.5351   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.2312    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    2.5135   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -1.9991    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.2054   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.1413    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -0.0889   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -0.1539    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736   -0.1708    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -1.2034   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -1.2069    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791   -0.3281   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.15
11 -0.07
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.45
4 -0.53
5 0.09
6 -0.01
7 0.08
8 0.47
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000EB400000001

> <PUBCHEM_MMFF94_ENERGY>
69.94

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040709321305392728
11287383 113 16950287329584260916
11471102 20 18409729569127829860
11796584 16 16370727027979067866
12011746 2 18334577940526191586
12107183 9 16696699046992673059
12236239 1 17775567546358256505
12403259 415 18334845134737182477
13140716 1 18267304425150549312
13533116 47 12535359956920474108
13760787 5 18411420635049066756
13862211 1 18411134719529683570
1420 363 18333454227111201926
14386348 63 17967254200057638145
14573314 32 16805318864555710835
15196674 1 18338797793429328148
15788980 27 16950003646857060539
1813 80 18271259239162839620
19489759 90 16225765207665714109
200 152 18343579634107703761
20645477 70 18335699395131788070
21033648 29 18115008779921847077
21033650 10 16413824589843499640
21236236 1 18338234856282298069
21267235 1 18411423886871858294
21641784 216 18114761338751612204
21682296 61 18195533597558320278
2297311 6 16660083300296600693
23402539 116 17989485212469056796
23536379 177 15913332377468993774
23557571 272 16877938313451778029
23559900 14 16732704969083993656
23569943 247 17628937646341808670
26918003 58 18259707804482053593
335352 9 18410856586105945486
34797466 226 16153719712324189286
3545911 37 18410011048130709798
4340502 62 16732983120051546762
4463277 17 18412825772154405844
5104073 3 18266734680701375552
542803 24 17203610388917724857
59755656 215 18186804643417248290
602551 16 15123214576821219373
7495541 125 17313114089128263685

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
13.26
1.41
0.91
0.93
0.06
0.01
-1.72
0.26
1.05
-0.02
-1.15
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.595

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$