10603
  -OEChem-04182420273D

 36 39  0     1  0  0  0  0  0999 V2000
    0.6818   -2.9731   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.7376    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    2.4921   -0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -0.2708    1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.9207    1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    2.3268    0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -2.0856   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0722   -0.6398   -1.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9589   -2.0666    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.0913   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -0.8918    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -2.5938   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    0.1254   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.4490    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    1.0418   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.5619    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.4366   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    1.3781   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    0.2901    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.5832    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    2.1682   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    1.5985    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.6723   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -2.9864    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.8791    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.7245   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -3.5881    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.6511   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -2.6594   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -1.1881    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    1.9049   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    3.1841   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.9174   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.3876    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.2622    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    3.2085    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10603

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
1
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 -0.14
11 -0.14
12 0.28
13 -0.14
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.08
28 0.15
29 0.4
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
5 7 8 9 10 11 rings
6 10 11 15 16 18 20 rings
6 13 14 17 19 21 22 rings
6 2 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
693

> <PUBCHEM_CONFORMER_ID>
0000296B00000003

> <PUBCHEM_MMFF94_ENERGY>
70.0038

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17986975083172815426
10948715 1 18411141337467625371
11132069 177 18410857685158721439
11640471 11 17416099721326871437
12035758 1 18123462779316075298
12173636 292 18271517719000340894
12202030 40 13768745891063184714
12251169 10 18114177531961350280
12363563 72 11241971464444008096
12382932 28 18334582313114213209
12390115 104 18267037205128648092
12403259 118 18260540130326321425
12633257 1 17968091958877085505
12788726 201 17977383068634821782
12892183 10 17749112209445098529
13140716 1 18334013856664422392
13544653 18 13045945715622256830
13583140 156 16878768435935143892
14178342 30 17749404624389210387
14223421 5 18188213083219978197
14341114 328 17676494959693951089
14787075 74 16885269019340830986
15209294 21 18337663205009400312
15342168 16 18341615863422776645
15534591 1 18202275939786573830
16945 1 18187358813977319294
18186145 218 17988934357449242958
18785283 64 18340211774110310998
19862831 5 11887957652813099768
20157964 124 18122336879825983621
20261772 1 18334298712007332896
20361792 2 12035736392078754007
20510252 161 18197223748218005914
20715895 44 17900532377374173277
21452121 103 18193556658429089617
21524375 3 18341041986597657830
21731228 192 18410005520539305462
21756936 100 18270678796424897308
22149856 69 18122374319493629977
23419403 2 15606742067866674347
23559900 14 18120388553262275359
2748010 2 18044946671013353599
4340502 62 18339929208596652249
474 4 18268988679316886309
49207404 50 18336277742959196993
495365 180 18054783993078534221
58807428 26 18187362078268327211
7064713 232 18410008840528348640
7097593 13 17895460432991977034
7364860 26 18126568907652570710
7808743 9 18267872863983056000
81228 2 17909533301132568366
84936 31 17486767480964653239
90316 7 17458063746690483077
9862522 239 18337374003191195868

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
7.46
2.92
1.26
0.89
0.76
-0.03
-5.67
-3.41
-0.47
0.68
0.24
0.14
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.195

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$