132317535
  -OEChem-06192423303D

 31 32  0     0  0  0  0  0  0999 V2000
    0.0965    2.8202    0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.8272   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.7395   -0.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.0814   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -0.3343   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    1.3942    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.6989   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    1.7711   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0356   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.7232   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    0.7961    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -1.3413   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.1981    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764    0.1796    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -1.9579    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -1.1974    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -0.9372    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -0.4780   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -1.2608   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    1.3148    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    2.0989    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    1.7285   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.1922   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    1.8696    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -1.9448   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    0.7677    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    0.7717    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -3.0300    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -1.6775    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191   -0.5635    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167   -1.9116    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317535

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
34
42
26
37
51
24
53
22
47
14
30
4
28
43
2
41
38
40
35
17
6
49
48
31
39
21
5
33
52
50
7
27
3
45
32
44
13
12
36
9
25
8
23
19
15
11
20
29
18
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.3
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
30 0.15
31 0.15
4 -0.66
5 0.6
6 0.36
7 0.44
8 0.57
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
5 3 4 5 6 8 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
07E3015F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.6501

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408040693418601990
11796584 16 17458060491374103099
12251169 10 17917988386757266284
12346177 29 17823690880608701101
12363563 72 16805605837264523406
12553582 1 18341337763904998943
12633257 1 17203316823724484578
12670546 177 11818997391778723027
12824470 246 17677603177536583408
13675066 3 18334577949574971167
14123255 52 10592039154797234794
14178342 30 18119523229121345114
1420 369 18260269633317466587
14252887 29 18272098183777803510
14341114 176 18130788932702480650
14341114 328 17846777442511173258
15342168 16 14189566455580279176
15375462 189 18338239370128720413
15885798 251 18335425655733789521
1813 80 17822016393034490604
18186145 218 11602823479866974708
193927 3 17822585931536452067
19784866 240 17168145602830664074
19862831 5 11674878887719095470
20281475 54 18262521510809516503
20361792 2 16805894974663421964
20645477 56 8718243750966466758
20645477 70 16878229744004327174
20671657 53 16877942737099216100
20871999 31 7853270034974638801
21065199 12 18200306611782639704
21069387 34 16805327665043842752
21250096 35 18409166619153361611
212847 35 11671787048495765334
21501925 9 18408885139691792660
22646028 28 18040718043518528010
231179 274 12607409879360619234
23253445 4 18130782390828933568
23366157 5 17976824504059462925
23559900 14 17916324773966806172
251288 83 18335135397844208386
2637199 183 9655584036374047308
26918003 58 18261383425716457998
31174 14 18130782369818574048
3472631 163 10951750989689966746
4072396 5 18202007603789794935
4990 188 13912319118627555841
5104073 3 18198332975757995650
5374978 207 18273498965870434419
633830 44 10809336754860753195
90316 7 18340778026687828625
9882013 296 17704068521011417106

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
9.62
2.06
1.13
5.47
0.62
0.05
-5.56
-4.02
-0.24
-0.12
-0.4
-0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.861

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
