44142939
  -OEChem-05092413513D

 45 46  0     1  0  0  0  0  0999 V2000
    1.9586    1.1422    2.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.1791   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    0.7735   -0.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    0.9248    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.9030    0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078    2.1035   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.9894   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.2688    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -0.0178    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    3.2056    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -1.3883   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -2.2706   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.1511   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -2.5267    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -3.6040   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.0562   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.3453   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -1.2613    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -0.6832    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -2.2899    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419   -2.0009    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    3.0681   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    2.0816   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.0748   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    1.2798   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -0.1051    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    0.5437   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    3.7629    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    3.8643    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    3.0258    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -1.9174   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -1.2613   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.0761    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.7520   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -3.2168    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.6086    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -2.9710    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -4.1997   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -3.4375   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -4.1927   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.3659   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -1.5352   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420   -0.4583    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -3.3169    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -2.8019    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142939

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
61
79
89
62
10
52
90
54
13
43
38
102
46
21
92
40
77
50
42
73
101
87
2
84
80
51
31
17
66
14
60
85
75
16
29
25
44
22
71
49
35
64
98
28
76
82
83
20
74
99
34
55
1
100
94
63
36
37
24
53
70
65
57
33
15
3
23
48
69
95
12
96
68
18
26
59
97
78
8
45
32
56
11
6
58
86
5
41
67
72
30
19
93
47
91
7
81
39
9
27
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
13 0.54
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.66
33 0.37
4 -0.73
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.36
7 0.3
8 0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
3 12 14 15 hydrophobe
5 3 5 6 7 8 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
02A1915B00000004

> <PUBCHEM_MMFF94_ENERGY>
51.4181

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18047478012931789923
114674 6 18264766738928022411
12506688 2 18342458093386821262
12539773 59 13445591353205694502
12553582 1 18341885294804702902
12596602 18 16702023135913699643
12824470 246 18342463586407666440
13122387 1 18122063096191480087
13402501 40 18410294726489343154
13533116 47 18198907101443394483
13631057 29 18268436746339708014
14251705 54 18411140216571163294
14617045 38 18410586101455056159
14863182 85 18338238275386820070
14866123 147 17621888582737101643
15352361 1 18410857620607994814
15422964 175 18412537695902671140
15635459 17 18412267211736994126
15664445 248 17530968024484208773
17093844 170 18335699485552617018
17909252 39 17986689069366154910
1813 80 17313105267745375581
19930381 70 18338518521887755407
20281475 54 18337679706237107421
20291156 8 18337392638822470318
20626108 58 17968647229993087578
20645477 70 18043528528651953077
20775530 9 18337672997039567030
20905425 154 18339646646291628446
21250096 35 18413670192821069671
21279426 13 18192989327978194605
21315764 371 16056012724187846231
21452121 199 18408881811356005656
2255824 54 18047194330157253557
23559900 14 18337106873405741069
238 59 18045795734192037282
314173 41 18410579495615603966
4280585 95 17973162821380943918
4283 87 18338509850174523231
46194498 28 17604433010812042277
463206 1 18339363079666227543
5486654 2 18268718388910093148
6433294 58 18410578413421638591
6443956 14 18411421725822741912
9709674 26 18190181372422237971

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
8.48
3.88
1.21
7.4
1.24
0.18
5.92
-0.09
-1.96
-0.01
-1.04
-0.29
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.666

> <PUBCHEM_SHAPE_VOLUME>
236

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$