287439
  -OEChem-10271500523D

 33 33  0     0  0  0  0  0  0999 V2000
    0.2246    0.7554    0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.3090    1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    0.2591    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    1.3785    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -0.9318   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.8716    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.4389   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.3199   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.5454    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.3787   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.1433    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -1.0980   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.0521   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.0625    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    1.8184   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.1913    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -1.7921   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.6330   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    1.6800   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.5785    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -1.8705    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -2.2420   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -0.7017   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    0.0098   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6068    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.1237    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.8702   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.6237   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -1.1933   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -1.6108    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.5409   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    2.0968   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.0462   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
287439

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
36
22
52
21
38
23
46
51
5
39
17
44
15
42
7
49
8
48
32
13
47
43
26
28
11
35
34
1
16
25
33
50
12
3
41
30
14
18
19
40
45
27
20
37
31
9
24
29
10
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 10 12 13 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000462CF00000004

> <PUBCHEM_MMFF94_ENERGY>
14.097

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18200887252316450316
11031198 65 16515404049538412762
12251169 10 9151173134456590326
12932764 1 18409439267988246393
13296908 3 17632571686509439873
13705890 14 17418094321566903112
14250199 8 18041009478577431924
14993402 34 18334570240103575685
15775835 57 18260550017361765524
18186145 218 17675927616162662708
190213 19 18334011705001884173
19422 9 18409451392475083935
20201158 50 16487263157548043838
20279233 1 17418370315854140154
20281407 28 15195289728595814280
20361792 2 13902190382783467224
20645476 183 18187361039013108047
20645477 70 16057159497397941388
20671657 53 16917079841026993744
21119208 17 18334296448485604534
21499 59 17386009515511200824
21501925 9 9871455522347786801
21639500 275 16950841513340632692
22096605 113 16153699981164965565
22485316 2 17131828780893597590
23402539 116 18334292081131800284
23557571 272 17918275346571192760
23559900 14 17989484100784410936
23598291 2 17899407593461696531
2748010 2 17836629087768165819
3060560 45 17676204667529170070
3248919 1 17749101192943544625
528716 315 18335983155415793347
7364860 26 17629751533589703001
8030462 33 18334848411981280531
81228 2 15553064121031563602
93112 12 18272933829757703228
9882013 296 8934708977355910254

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.82
1.42
1.22
0.28
0.19
-0.13
0.29
-2.03
0.42
-0.07
-0.83
-0.04
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.158

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
