6804
  -OEChem-06042102333D

 38 40  0     1  0  0  0  0  0999 V2000
    4.7855    1.4769    0.1195 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.7545    1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.7850   -1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -3.7234    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    0.3513    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    2.1646   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    0.5988   -0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    2.9901   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    2.4256    1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    0.0327    0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.8325    0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    2.1647   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    0.8074    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -1.4435    0.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.8829   -0.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0194   -1.1459    0.3866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6595   -2.5754   -0.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2946   -1.5295    0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2279   -0.5836   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.1187    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    1.3052   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    1.4162   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    1.8305   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -0.4266    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -1.1833   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -1.7883    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -2.9061   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -1.9810    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.0362   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -1.1460   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -3.4305   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -4.1154    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.5462   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.7993    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -2.3874    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350   -1.2787    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    2.9364   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    1.0509   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 23  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 34  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6804

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.51
10 0.05
11 -0.53
12 -0.57
13 -0.66
14 -0.85
15 0.28
16 0.54
17 0.28
18 0.28
19 0.28
2 -0.56
20 -0.07
21 0.04
22 0.14
23 0.87
24 0.55
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.4
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.57
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 11 donor
1 13 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 21 cation
4 1 6 7 9 anion
5 10 12 20 21 22 rings
5 2 15 16 17 18 rings
6 11 13 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00001A9400000006

> <PUBCHEM_MMFF94_ENERGY>
28.415

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260544554147722519
10498660 4 18412264999971073136
10906281 52 18262535753274400449
11488393 25 17772489914328300742
11578080 2 16589411004714763493
12403259 118 18335688408794868648
12788726 201 17248382709229711106
12925494 130 18339638919962844545
13583140 156 17243271869481861186
14341114 328 17313101973447677464
14528608 73 18413103948559199668
1454969 45 18340767160895122183
14787075 74 18341893034583605579
14790565 3 18411985801074062200
15196674 1 18408886200506510120
15961568 22 18114184111841387580
17980427 23 17894357682921832901
19591789 44 18195808698439118625
21065198 57 18121497947594072267
22620623 9 16844158155135070206
23227448 37 18199464557679970196
23559900 14 18050562941737538955
245318 6 17315376948873744412
2838139 119 18341604941442099948
34797466 226 17988928842780131637
4325135 7 18334013908562726215
474 4 18113341912078353972
474229 33 18409450331597205747
5104073 3 18262239902657184777
6442390 28 18411418436326621362
67856867 119 18263075522815032906
7808743 9 18267579303311032248
9709674 26 17909549459342913415
9981440 41 18333452057894534770

> <PUBCHEM_SHAPE_MULTIPOLES>
425.9
11.33
3.48
0.89
3.11
1.06
0.05
-7.5
-0.84
0.97
0.46
0.51
0.08
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.084

> <PUBCHEM_SHAPE_VOLUME>
240.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
