2471
  -OEChem-06042102303D

 45 46  0     0  0  0  0  0  0999 V2000
   -2.9153   -2.0685    0.4127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -1.5191    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -2.9156    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.8196    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    4.1406   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    3.0338   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    0.9498    0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -2.6594   -1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.0506    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.7008    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.8244    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.4167    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -0.5271    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    2.8572    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.9505    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.8402   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.6014   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.5011    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.8884    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    3.0168   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.9020   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.2364    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.2754   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -2.6098    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.6293   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    2.2921   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    2.9389    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    1.4139    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.8213   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.2538    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    3.1140   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.7465    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    2.9161    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.5187   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    1.6303   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    3.3388   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779    2.2733    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -2.6935   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -3.4441   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.6420   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -2.2220    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -2.2927   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -2.8846    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -2.9200   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    4.9282   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2471

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
26
46
52
39
21
41
53
11
23
31
5
43
34
17
9
20
28
3
44
30
27
33
6
14
36
19
54
18
22
48
38
8
50
35
12
7
42
32
47
13
24
40
16
51
25
15
2
37
45
49
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
11 0.1
12 0.08
13 -0.01
15 -0.15
16 0.09
17 -0.15
19 0.08
2 -0.17
20 0.63
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.65
30 0.4
33 0.15
34 0.15
38 0.42
39 0.42
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5
5 -0.65
6 -0.57
7 -0.87
8 -0.98
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
3 5 6 20 anion
6 11 12 13 15 16 17 rings
6 19 21 22 23 24 25 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>
000009A700000001

> <PUBCHEM_MMFF94_ENERGY>
65.1327

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.983

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18044952396278663993
1100329 8 18120932802532347048
11578080 2 17314203632247917390
13140716 1 18265621970671013409
13149001 5 18195810656695961005
13642711 20 17181910182851574012
14713325 29 18335984280333598712
14790565 3 17547302102975977552
14955137 171 17614006608937211939
15439362 3 18194394494938028844
19591789 44 17690841580797086994
20600515 1 17762030178776966682
20739085 24 17614302365033681329
20905425 154 18412269466673601646
22182313 1 18334582321967956969
22393880 68 18339372890003937324
23227448 37 18338794494662232572
23558518 356 18114184154811574544
23559900 14 18052537677980913962
23566358 2 18411982451046387991
266924 87 18337662117960720133
2748010 2 18338514145478721313
283562 15 18267019651196188169
3298306 158 18342176683373132108
350125 39 18192723245932397777
46194498 28 18054779599116481709
59554788 170 18338243661465908209
59554788 191 18269828731917842878
59755656 215 18336543927403966740
9709674 26 18340481162710894853

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
8.36
5.34
1.2
6.07
1.92
-0.34
4.99
-0.19
0.24
-1.14
0.14
-0.85
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.074

> <PUBCHEM_SHAPE_VOLUME>
271.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
