51875482
  -OEChem-04262422113D

 46 49  0     1  0  0  0  0  0999 V2000
    4.8760    1.1508    0.6133 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.6163    2.0999 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -0.4052    0.1871 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -4.0787    1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -3.1761   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.3791    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.0395   -0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.7288    0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.4033    0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    2.8927   -0.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    3.3810   -0.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    0.8315    0.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8560   -2.3803   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -2.5723   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -0.6435    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -3.4290    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -3.2754    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    1.2186    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -2.9135   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -2.0455   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -2.2156   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    2.4684   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    2.6490   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -3.9148    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.6825    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455    1.8586    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    3.7918   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    3.0013   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    3.9680   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    0.8259    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    1.0080   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -3.0878   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -2.5756   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -0.3560   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    1.0906    2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957    2.2677    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    0.6003    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -3.6874    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -1.4982   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.8096   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -4.9064    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -3.3854    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    0.7818    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    4.5624   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    3.1577   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    4.8578   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 38  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  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51875482

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.34
10 -0.42
11 -0.23
12 0.32
13 0.44
14 -0.14
15 0.57
16 0.08
17 -0.15
19 0.08
2 -0.34
20 -0.15
21 -0.15
22 0.46
23 0.05
24 0.56
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 1.16
34 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.36
6 -0.57
7 -0.73
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 9 11 22 cation
5 4 5 16 19 24 rings
5 8 9 10 11 22 rings
6 14 16 17 19 20 21 rings
6 23 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03178E9A00000001

> <PUBCHEM_MMFF94_ENERGY>
56.0529

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17843697792157064806
12038231 1 18338794516174154582
12156800 1 15727605295318545170
12422481 6 18053635046578155426
12539773 59 17703790374935392191
12553582 1 17115784977809317684
12645989 146 17480006498504462983
12788726 201 17624142998069812309
13122387 1 16610261911037242662
13140716 1 18124597741297294497
13402501 40 17331671349955205461
14251757 5 17328309554498861116
15274700 242 18042663110649653440
15420108 30 18060147518442013847
16120349 306 18342167925116820289
19311894 1 17400647516260775678
19319366 153 17030775089815370408
20764821 26 18121490263443756375
21315764 21 17107290013486779326
3027735 51 18197192911033309685
338550 245 18410015455310377356
5309563 4 18050573932426870149
57091435 65 18337675200515720618
6004065 56 17619057336355052445
6438718 38 17483970636968457284
70251023 43 15535024910770806270

> <PUBCHEM_SHAPE_MULTIPOLES>
553.05
7.37
6.86
1.5
2.62
3.38
-0.13
-4.09
-1.98
-0.52
0.01
-0.5
0.4
-2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1210.738

> <PUBCHEM_SHAPE_VOLUME>
300.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$