19675364
  -OEChem-04192418243D

 53 55  0     1  0  0  0  0  0999 V2000
    0.4550    1.3174   -0.3653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.9105   -0.3911 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -2.5194   -0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -1.3024   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.3057   -0.4640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.4183    0.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    3.1262   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.6336    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    3.9742    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    1.1875   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    3.5739   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    2.0841   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -0.1600   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -0.2326   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.3751    1.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3873   -1.3349   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    0.4848    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -1.4761   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    0.1041    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.0193    3.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -0.4104    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    1.0600   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -3.7271   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    0.0307   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    1.5013   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    0.9865   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -4.9108   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    3.2720   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    3.4662    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    1.0667   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    1.4478    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    3.8495    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    5.0363    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    4.0251    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.9685   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -1.3949    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.1616   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    1.5339    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    0.4613    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    0.4121    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -1.0320    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.6126    4.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.1360    3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.1539    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    1.5008   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -3.7846    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -3.7270   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007   -0.3693   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.2500   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    1.3312   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -5.8525   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -4.8550   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -4.9123    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19675364

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
148
88
20
17
80
140
52
38
143
95
4
56
39
6
136
66
105
139
49
10
112
110
100
104
13
144
125
30
36
51
55
137
133
120
29
58
108
31
84
83
9
86
18
132
63
128
59
44
78
47
142
73
61
14
71
97
32
19
134
135
48
62
99
117
76
106
81
145
16
121
123
67
50
146
7
23
79
68
91
5
69
74
119
111
124
57
141
3
147
65
118
109
21
103
82
130
33
115
60
8
77
70
53
22
90
25
114
45
43
12
131
2
96
11
92
41
28
129
107
149
37
64
126
75
116
98
85
122
27
40
46
87
15
113
42
138
127
94
35
26
72
89
54
34
101
24
102
93
150

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.18
11 0.18
12 -0.14
13 -0.09
14 0.1
15 0.44
16 0.81
18 0.5
19 -0.14
2 -0.38
21 -0.15
22 -0.15
23 0.28
24 -0.15
25 -0.15
26 -0.15
3 -0.43
37 0.37
4 -0.57
40 0.37
44 0.15
45 0.15
48 0.15
49 0.15
5 -0.49
50 0.15
6 -0.73
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 20 hydrophobe
1 4 acceptor
1 5 donor
1 6 donor
5 1 10 12 13 14 rings
6 19 21 22 24 25 26 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
7

> <PUBCHEM_CONFORMER_ID>
012C38E400000001

> <PUBCHEM_MMFF94_ENERGY>
64.6771

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17608654143721480403
10411042 1 17979071587972852446
12107183 9 17911244910436198545
12166972 35 18130500834548602531
12403259 415 18186522099140990845
12788726 201 17035854322308357274
13402501 40 18187075200492459189
13583140 156 18334307465251578163
14468879 13 18042122219015572937
14790565 3 17903360647761501484
15238133 3 15936402338758969061
17349148 13 17703510987207480679
18335252 114 18121484766898818653
192875 21 17917711284131252713
20157964 124 18411133662851509077
20645477 70 18408322164142582262
21033648 144 18339647848977280397
21033648 29 17676209087261449181
212916 134 16298378068361725025
2132832 1 17916022361013763449
23559900 14 18411979161228286714
4015057 19 18336267825742573603
9981440 41 18050000296763440202

> <PUBCHEM_SHAPE_MULTIPOLES>
541.65
11.99
4.9
1.72
9.84
3.46
1.95
-4.46
-3.36
-9.28
-1.01
3.02
-0.4
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.673

> <PUBCHEM_SHAPE_VOLUME>
313.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$