46266405
  -OEChem-05122415133D

 63 66  0     0  0  0  0  0  0999 V2000
    0.8950    1.3795    1.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.0371   -0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155   -0.5099    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.4155    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.7365   -1.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967   -0.1729    1.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.5167    0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -1.5016   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    0.2662   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -0.2532    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.2280   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.4729    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -1.6423   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    0.8191    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    2.5665   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -2.4381   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    0.2925    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    3.4960   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -2.7129   -1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    1.7487    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    3.0871   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -3.4997   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018    0.1074    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -3.6384   -2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    4.9271   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -0.4479    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.9382   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4951   -0.1724    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    1.2139   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745    0.6584   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -1.0884    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -2.5822    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6780   -0.7670    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    2.1029   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -3.2458    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    0.4741    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -1.2025    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    2.8876   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -2.3825    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.8278   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.5180    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    3.8025   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -4.2184   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.7839    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -4.4633   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -1.1517    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    5.0942   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    5.2183   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5892   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -1.0978    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    1.4006   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6781    0.8720   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -3.0480    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -2.7288    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5526   -0.1126    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4839   -0.9108    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9229   -1.7362    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567    1.9824   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335    1.8670   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379    3.1503   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -2.8107    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9975   -4.3170    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -3.1234    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  2  0  0  0  0
  3 31  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 44  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  7 46  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46266405

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
80
29
102
22
62
55
71
124
46
59
57
73
53
30
127
128
38
76
122
54
123
28
35
100
115
18
45
125
119
110
51
116
95
121
120
48
104
96
6
79
41
93
39
69
9
67
47
106
64
101
5
21
70
114
78
60
91
97
58
94
113
3
92
14
86
66
75
44
26
33
20
118
56
65
8
105
31
40
4
89
23
87
107
103
126
90
25
85
74
13
68
10
50
83
99
72
117
52
37
63
109
15
82
7
112
12
24
111
61
84
43
19
2
32
49
16
108
81
88
34
36
27
77
98
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.36
11 0.09
12 0.63
13 0.18
14 0.12
15 -0.15
16 -0.15
17 0.57
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 -0.15
25 0.14
26 -0.15
27 -0.15
28 -0.14
29 -0.14
3 -0.57
30 -0.15
31 0.57
32 0.06
33 0.14
34 0.14
38 0.15
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
44 0.37
45 0.15
46 0.37
5 -0.63
50 0.15
51 0.15
52 0.15
6 -0.55
7 -0.55
8 0.12
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 5 acceptor
1 6 donor
1 7 donor
6 11 14 15 18 20 21 rings
6 23 26 27 28 29 30 rings
6 4 5 8 9 12 13 rings
6 8 13 16 19 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
16

> <PUBCHEM_CONFORMER_ID>
02C1F82500000001

> <PUBCHEM_MMFF94_ENERGY>
112.53

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 17917427597884817967
11719270 70 18131071511053581327
11991303 11 18270682103396806127
12107183 9 18412541003628973170
12128747 34 17241038782629253082
12422481 6 18113899398748946957
13383668 362 18269260435056952818
13540713 5 18126557054265728238
13911987 19 18058466455125693521
14117953 113 18272655619763168734
15131766 46 17680719421429702524
15849732 13 18410851028218226346
16728300 4 17972867078396249794
19301679 30 17975125454274643026
19302320 297 18412269449720397445
19319366 153 17917992755008474103
20511986 3 18128530656247048080
20715895 44 18343303682226801420
21781055 127 17131010706205226338
23569917 315 17988933253269303974
249057 3 18341615941022007036
2838139 119 18334570266000051661
3044373 193 18334303084125895144
3178227 256 18412827962698503307
4144715 1 17677061247106032465
4625314 4 18333448768951404971
6058803 2 17981593073446942006
6086070 43 17274258486511418618
6371009 1 18202563951603470776

> <PUBCHEM_SHAPE_MULTIPOLES>
682.75
21.75
4.56
1.62
27.77
1.3
0.39
3.37
-6.89
-8.84
2.43
1.46
-0.92
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1480.193

> <PUBCHEM_SHAPE_VOLUME>
371.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$