57298820
  -OEChem-04262423193D

 66 69  0     1  0  0  0  0  0999 V2000
    1.2694   -3.1413   -1.9700 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -0.1418   -2.8525 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    3.4172   -1.0270 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -2.2703    2.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.7342    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -2.7491    1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -1.8092   -1.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599    0.3895    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    0.1869    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.1767    2.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    3.2931    2.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3234    1.9593   -0.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.0562    0.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -1.4207    0.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    0.7590    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    0.9719   -0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   -0.6742    0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    1.9452    0.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    1.9609   -0.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710    4.2154   -1.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6905    0.6138   -0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -1.9204   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8584   -2.3248    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7782   -2.1950    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -2.0248    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -2.1571   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -2.4504   -2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -2.0519   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.9068    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -1.2634   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.6341   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -0.2758   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    0.4350   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631    1.1576   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.0689    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    1.7625    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    0.9142   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    2.4058    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    1.7693   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    3.1729   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -0.1297    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3196    0.8314   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5183   -0.0754   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.8878   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -3.3622    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -3.1896   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.5336   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -0.8789    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.7427   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -2.3408   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -0.6118    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.1286    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -0.9118    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779    1.1870   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    1.8419    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    2.3415    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    1.3550   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547    0.6953    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.8641    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495   -0.5871    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    4.1136   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    5.1368   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6723   -0.3286    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3391   -0.9838   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8905    1.4319   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5038    0.0053   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 31  2  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  1  0  0  0  0
  5 51  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  9 37  1  0  0  0  0
  9 42  1  0  0  0  0
 10 36  2  0  0  0  0
 11 38  2  0  0  0  0
 12 42  2  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 48  1  0  0  0  0
 15 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  2  0  0  0  0
 17 32  2  3  0  0  0
 18 38  1  0  0  0  0
 18 56  1  0  0  0  0
 19 34  1  0  0  0  0
 19 40  2  0  0  0  0
 20 40  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 43  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 37  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 37 54  1  0  0  0  0
 37 55  1  0  0  0  0
 39 57  1  0  0  0  0
 41 58  1  0  0  0  0
 41 59  1  0  0  0  0
 41 60  1  0  0  0  0
 42 43  1  0  0  0  0
 43 63  1  0  0  0  0
 43 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57298820

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.45
10 -0.57
11 -0.57
12 -0.57
13 -0.39
14 -0.65
15 -0.42
16 -0.51
17 -0.51
18 -0.37
19 -0.57
2 -0.38
20 -0.88
21 -0.99
22 0.44
23 0.28
24 0.58
25 0.12
26 -0.28
27 0.37
28 0.2
29 0.71
3 -0.08
30 0.63
31 0.32
32 0.54
33 0.51
34 0.14
35 0.3
36 0.63
37 0.28
38 0.63
39 -0.11
4 -0.57
40 0.46
41 0.28
42 0.66
43 0.33
48 0.37
5 -0.65
51 0.5
56 0.37
57 0.15
6 -0.57
61 0.4
62 0.4
65 0.36
66 0.36
7 -0.57
8 -0.22
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 donor
1 17 acceptor
1 18 donor
1 2 acceptor
1 20 donor
1 21 cation
1 21 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 19 20 40 cation
3 5 6 29 anion
4 13 22 23 24 rings
5 3 19 34 39 40 rings
6 1 13 22 25 26 27 rings
6 15 16 18 33 36 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
210

> <PUBCHEM_CONFORMER_ID>
036A4F8400000001

> <PUBCHEM_MMFF94_ENERGY>
101.8972

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.831

> <PUBCHEM_SHAPE_FINGERPRINT>
13617811 41 18412822495031822624
14114211 68 17346604053801605015
1454969 45 18131350774786266167
14950920 106 12324234001860781022
15840311 113 18335141981707430902
15968369 153 17988362675748389408
16112460 7 18334582369629848420
21033648 29 16732983102713486894
21792965 215 17604161427862717489
22122407 14 18335146431921225178
25269216 80 13902193668565610018
4258327 124 18343587360870102527
469060 322 16009319823830636154
57035037 87 18041275462551390685
57527306 92 18411412891729167877
6036956 94 18264783210370884156
6700243 42 16984082065590269742

> <PUBCHEM_SHAPE_MULTIPOLES>
798.82
25.36
4.21
2.18
13.26
1.76
-0.22
18.66
4.12
-5.31
0.49
0.47
-0.52
-2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1667.427

> <PUBCHEM_SHAPE_VOLUME>
454.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$