282598
  -OEChem-04252406513D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.4218    2.1804    2.1562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -1.8222    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -0.5938   -2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.5007    2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    2.1941   -1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    0.8816   -0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.7031   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.3318   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    0.2149    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -0.1136   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.0633    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.2256    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.0224    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.0959   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -1.3623    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -0.0024    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    1.9617   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.4277    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -1.3103   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -0.7644    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -2.2526    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -0.4628    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    2.8730   -1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.8029    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -3.2068    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -1.5329   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    0.4122    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687    1.4708    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344   -1.9034   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -0.9323    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -3.3058    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867   -0.1086    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    3.6619   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    2.3140   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.3515   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -2.4939    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -3.8424   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -3.4618    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -3.3973    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
282598

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
14
12
11
6
15
16
10
13
8
4
2
3
1
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 0.47
11 0.12
12 0.15
13 0.47
14 -0.15
15 0.08
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.06
24 -0.15
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.29
7 0.12
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 11 15 18 21 22 24 rings
6 7 8 9 10 12 13 rings
6 8 9 14 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00044FE600000005

> <PUBCHEM_MMFF94_ENERGY>
128.7388

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17976831882602371901
10369192 42 17910947273767046176
10863032 1 17970339309273177302
11370993 70 18044086857052051566
11582403 64 16542624637364511416
11833330 49 18040156210135603213
12236239 1 16588025692809190356
12553582 1 17822288033105798995
12633257 1 17988089996738314707
12714826 92 18408321072951909256
12716301 132 18190159252839263281
12788726 201 17313382292956924601
13140716 1 18189909780439088273
13402501 40 18343306967750675726
13583140 156 18194372582103646480
15209289 33 18342183271320084355
16752209 62 17822278081529378439
16945 1 18187072958217959903
17357779 13 18339346561527352175
17804303 29 18410862096264331307
1813 80 18114464573326615257
20600515 1 18339098071688367637
20691752 17 18189044451455259995
20905425 154 18191307083097636591
21033648 29 18270949198379612193
21330990 113 18335706005334025731
21421861 104 16818843179985532539
23175994 123 17846504703350301152
23184049 59 17060344036888147150
23419403 2 18202558488399769125
23526113 38 17985250898991082054
23557571 272 18333445456788470724
23559900 14 18339365137551304470
3286 77 17917436470696206147
3524813 1 18341894082465883491
4340502 62 17767423291986096985
5265222 85 18335430080204602822
57527295 17 17699549369434400261
59755656 215 18336824200676298215
602551 16 18260828198304217018
77492 1 16443058366137189645

> <PUBCHEM_SHAPE_MULTIPOLES>
487.9
7.9
2.84
1.85
2.33
0.09
-0.18
3.65
-0.65
-1.8
0.16
0.66
-1.32
1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.584

> <PUBCHEM_SHAPE_VOLUME>
263.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$