15459
  -OEChem-05042421123D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.6201    0.9320   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.0033   -1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.4597    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.5776    0.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.2760   -1.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6461   -1.1515   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.8894   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    0.6739    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.0111   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.1806   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.1508   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.1885    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    1.1427   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.0269    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -2.4391    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    2.3849    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.0150   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -1.0475   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -2.2105   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.0501    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.8477   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -0.9857    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -2.1079   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    2.0571   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -0.0331    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -2.2180    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -3.0136    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -3.0620    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    2.4346    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    3.2801   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.4133   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
19
30
12
27
2
35
13
7
17
36
14
9
10
18
4
23
15
16
20
3
24
8
11
21
5
26
33
22
28
34
6
31
25
29
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.14
13 -0.14
14 -0.15
15 0.14
16 0.14
2 -0.36
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.73
5 0.28
6 0.3
7 0.28
8 0.78
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 4 5 6 8 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00003C6300000001

> <PUBCHEM_MMFF94_ENERGY>
44.8749

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18115030813045702256
10465860 228 18059863809444090358
10498660 4 16415484835216310473
10980938 120 18336259120012649996
11471102 22 18040431079620943014
12251169 10 18409162220848576206
12346645 44 18270116945618639180
12363563 72 15213301949815255821
12390115 104 17757002464623280924
12644460 14 18186793687250419378
12892183 10 18334020509917040577
13296908 3 17095235895681188447
13533116 47 18261109665055308403
14144814 61 18410569595758262911
14252887 29 17458341944580291772
14289901 80 18335132115893075809
14739800 52 17487596719575923840
15375358 24 16515669079106439767
15501101 241 18040427777065457782
15527383 91 18115590335836591978
18186145 218 18411418388802120598
19107657 162 15936415541509126315
201361 129 18412544340575566160
20233049 118 17203326719582121456
20279233 1 16298376981254873111
20603629 256 18261108548089212722
20645477 70 17969480685012918806
21065198 48 18412545418427695699
21065199 12 18186519899727240977
21427221 339 18199473160056222690
21503847 285 18271254837169136988
21864079 5 17346594205277772089
22854114 111 18336825381211971516
22854114 59 18187924035931179196
23048698 100 18410568500662908591
23557571 272 15410614830742784781
23559900 14 14562801132754415566
2838139 119 15839840041485876352
3268164 11 15769482193323470437
458136 41 18113903801512223092
474 4 18191303990831765004
5281201 14 11959733793285785251
6049 1 17531798052979032238
7097593 13 18267863874162617043
7615 1 18058710481643909135
9882013 296 18339924913017108261

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
8.65
2.08
1.23
3.89
0.12
0.22
-1.07
2.6
-2.5
0.57
0.89
-0.06
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.366

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$