46505386
  -OEChem-04192409063D

 75 78  0     1  0  0  0  0  0999 V2000
   -1.1704    1.2148   -2.1040 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.4981    2.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -2.7812   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    2.9551    0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    4.4105   -1.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -4.8380   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    0.7821   -0.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    0.2922    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    1.0493    0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -2.3774    1.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7262    0.7035   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9700    1.6769   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -0.5277    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    2.0039   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764   -0.1274    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    1.1144    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.0304   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0641    0.3034   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.0478    1.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1048    0.8876   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    0.5198    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -1.5427    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    1.6666    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -2.3101    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    2.6900   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.2449    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    3.2917   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    1.8465    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    2.8702   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -3.0030    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -2.9743    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -3.6486   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    3.4980   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -3.5907    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -4.2651   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -4.2361   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    3.4920   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    2.7684    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -5.4794   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9288    1.2074    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8615    1.2449   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5439    2.6043   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3509   -1.1751    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402   -1.1196   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    2.6547   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900    2.5708    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    0.3362    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -1.0510    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    1.3776    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    2.0003   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.9585    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -0.2359   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9255   -0.2064   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6905    1.1848   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6109   -0.3721   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    0.4935    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -1.7361    2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.9672    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    3.1357   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    0.4190    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.9355    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    4.1035   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    1.4781    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -2.4737    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -3.7117   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -3.5645    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -4.7484   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031    3.3532   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809    4.5614    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629    3.1546    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.6946    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331    2.8830    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -5.9038   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -4.7626   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -6.3134   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 33  2  0  0  0  0
  6 36  1  0  0  0  0
  6 39  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  2  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  2  0  0  0  0
 32 65  1  0  0  0  0
 34 36  2  0  0  0  0
 34 66  1  0  0  0  0
 35 36  1  0  0  0  0
 35 67  1  0  0  0  0
 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46505386

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.38
10 -0.55
14 0.27
15 0.27
16 0.27
17 0.3
19 0.36
2 -0.57
20 0.5
21 0.57
22 0.06
23 0.12
24 0.57
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.09
3 -0.57
30 0.12
31 -0.15
32 -0.15
33 0.63
34 -0.15
35 -0.15
36 0.08
37 0.28
39 0.28
4 -0.43
5 -0.57
59 0.15
6 -0.36
60 0.15
61 0.37
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.81
8 -0.66
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
5 8 9 19 20 21 rings
6 23 25 26 27 28 29 rings
6 30 31 32 34 35 36 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02C59DAA00000002

> <PUBCHEM_MMFF94_ENERGY>
118.6706

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.824

> <PUBCHEM_SHAPE_FINGERPRINT>
11297010 23 18409726291793873340
11524674 6 18267868470658409824
11763715 3 17474695857004486575
12522641 126 18343295955965985375
12522641 33 18335699472667740973
12522641 68 17830469623324235268
12977781 61 17969245445928881843
13540713 4 18042141954638478267
13540713 5 17844824585596777625
14068700 675 17913772712873607475
14117953 113 18409731747451676436
15064986 96 18260270767141133016
15439362 3 18408321068999943665
15444296 7 18059278886554482255
15444296 9 17821999934936415188
15927050 60 18339360889396469671
20554085 129 18271795882552498960
21344244 246 18340772554719905011
244849 19 17677635141131749659
24771750 20 18335990812973412543
255183 451 18268993081890181399
3411729 13 18259980483761329001
4017518 198 18270409412318539182
4403749 210 17979356683833600224
44426699 302 18408878530243663362
45266715 3 18342750624121172348
46194498 28 18263353712415587733
5080951 261 17538533893735893292
5085150 59 18196931296217432042
5265222 85 17976548534777041060
54076057 127 18409174307993998433
6669772 16 18410859884076612183

> <PUBCHEM_SHAPE_MULTIPOLES>
757.18
21.65
7.23
1.75
44.24
7.45
0.01
-16.4
-5.68
-21.32
-3.81
-0.87
0.99
2.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1589.132

> <PUBCHEM_SHAPE_VOLUME>
430.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$