3259
  -OEChem-04252412393D

 37 41  0     0  0  0  0  0  0999 V2000
    2.2203   -4.3387   -0.7545 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -4.3364   -0.7550 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.4889    0.8980 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185    0.4943    0.8963 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.4011    1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -2.1585   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    3.6005    2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -2.5056    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -2.5016    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6732    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7938   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.1700    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.1686    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    3.0064    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.5177   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.5165   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.7635    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.7598   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.3728    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.3756    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.2217   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.3008   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.2985   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.4105    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785   -0.4065    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    2.9729   -2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.7470    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.7432    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    4.1957   -2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058    1.4197    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    1.4227    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.8188   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    5.1633   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    2.9715   -3.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    5.1281   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -3.4047   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -1.9459    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 27  1  0  0  0  0
  8 36  1  0  0  0  0
  9 28  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  1  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3259

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.71
11 -0.14
12 -0.14
13 -0.14
14 0.09
15 0.08
16 0.08
17 0.63
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
25 0.08
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.08
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.08
5 -0.43
6 -0.17
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 5 10 11 14 17 rings
6 11 14 18 21 26 29 rings
6 12 15 19 22 24 27 rings
6 13 16 20 23 25 28 rings
6 6 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00000CBB00000001

> <PUBCHEM_MMFF94_ENERGY>
90.5916

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.119

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18339363097046121927
1100329 8 18198906000998051498
11513181 2 17775008934174735679
11640471 11 15804377711460549541
12422481 6 18045474638369309840
12788726 201 17897162425204097482
13004483 165 18261950743704477498
13140716 1 18342451560953379442
133893 2 17609489780630974411
14068700 675 17627766915170327551
14223421 5 18196371425360384010
14790565 3 18124880320307798096
14955137 171 18193581031803849426
15664445 248 18265920066906948190
15927050 60 17190379132820405274
1601671 61 18410857697816672545
17980427 23 18131633417777797303
1813 80 18113621196162632280
18336668 15 18337389469057484689
20600515 1 18412271648306134614
20642791 178 18119818168256097661
20739085 24 18337403715501045770
21033648 29 18272358742859797977
22907989 373 18044942264308323452
23366157 5 17901095644579700155
23419403 2 18124848356639142917
23559900 14 17977937209847624451
3178227 256 18337688464292694115
3380486 145 18408036321110408535
350125 39 18268714901285612610
4409770 3 17973424538795325959
469060 322 17387428843115113816
6443956 14 18340771532612289963
7399639 24 18339350891207924394
81228 2 18044956579181177802
9981440 41 17120792893108437034

> <PUBCHEM_SHAPE_MULTIPOLES>
615.2
8.21
6.41
1.66
0.01
0.03
-0.66
5.14
3.45
-0.01
-2.83
0
-2.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1309.614

> <PUBCHEM_SHAPE_VOLUME>
356.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$