45702657
  -OEChem-04262404463D

 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>
45702657

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <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>
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>
02B95E0100000001

> <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

$$$$