54631957
  -OEChem-04242420563D

 73 75  0     1  0  0  0  0  0999 V2000
   -9.3405    2.5674   -0.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -3.4744    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    1.2099    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.0336    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331    3.4689    0.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -1.4699    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518    1.3452   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    0.9813   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -2.3306    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -0.5926    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -0.6865    0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -1.4220   -0.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1004   -2.8848   -0.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4301   -0.4487    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    1.7129   -0.9449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8743   -3.1025    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -1.3756   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    1.1862   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    1.8011   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    1.6061    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.5227    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -2.5560   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.5971    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    3.0767    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.7439    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -4.8813   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -1.0473    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.6400    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -0.1510    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    1.1878    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229    4.8516    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    0.1490    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3075   -0.3425    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6599    0.9687   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2972   -1.3144    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    1.3082   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6392   -0.9749    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9916    0.3363   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -1.1047   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.4152   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923   -0.7700    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -0.5032    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    2.7325   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -4.1564    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -2.9151    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -2.0908   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.3841   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -1.6142   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    1.8395   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.1783   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064    0.8360   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.1114   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    2.5206   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3648   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.9183   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -3.6009   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    3.6427    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    3.2469   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -5.3686    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   -5.1398   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -5.2625    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -2.0861    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    2.6865   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    1.9399   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -1.5787    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478    5.0880    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    5.4718    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    5.0614   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -1.6609    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    1.7770   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0363   -2.3398    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4099   -1.7314    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0364    0.6008   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7 32  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 65  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 69  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 30 64  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54631957

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
85
125
106
155
38
75
164
89
63
114
41
60
145
76
98
118
152
84
139
39
47
124
156
123
162
86
40
129
35
146
113
82
135
157
44
154
12
159
142
48
88
97
130
55
153
131
87
73
122
42
110
18
147
69
166
13
19
149
132
144
21
95
91
104
80
70
101
103
99
79
151
7
140
14
100
150
96
45
108
134
36
28
160
10
78
109
105
58
71
138
94
77
33
126
53
141
128
133
29
51
50
136
161
74
8
4
90
52
30
59
107
34
115
46
102
5
54
20
93
16
61
111
65
120
165
121
148
116
64
92
25
66
9
62
23
57
81
83
127
158
112
72
68
67
43
37
49
17
31
56
163
27
143
2
117
11
22
119
137
32
6
15
26
24
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.19
10 -0.55
11 -0.55
13 0.28
14 0.3
15 0.3
16 0.3
18 0.28
2 -0.56
20 0.57
21 0.54
22 0.3
23 0.09
24 0.34
25 0.08
26 0.28
27 -0.15
28 -0.15
29 0.12
3 -0.36
30 -0.15
31 0.28
32 0.69
33 0.12
34 -0.15
35 -0.15
36 0.19
37 -0.15
38 -0.15
4 -0.57
5 -0.56
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.37
69 0.37
7 -0.57
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.66
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 23 25 27 28 29 30 rings
6 33 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03419E1500000003

> <PUBCHEM_MMFF94_ENERGY>
136.4393

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.816

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266176132931689617
10411042 1 18050569539746685582
10533779 47 9367345977370239301
11211813 74 18411135819115515161
11408170 132 18261678061243461269
11607047 191 17986098829654544296
11607047 74 18342455938010201234
12522641 24 18060415811894951392
12522641 33 18409731807127648420
13165053 371 18411138026460323073
13811026 1 18408044026260502299
14400156 413 18412254026077145385
15183329 4 18187937153383897277
15840311 113 18412827993021471230
15890870 6 18340770468421269424
19315958 150 18411139160261902745
19841028 212 18336827489862183187
20554085 129 18270958072325572824
20587220 17 18342454842265786820
20771845 140 16702017530944656983
22149856 69 18272657797227139977
23522609 53 17488482826947054441
255183 451 18122913018933309654
3004659 81 18261392214195563371
4073 2 17749115526294247835
4098825 35 18260829255683778117
4149490 64 18333170574623665307
45270241 37 18412549803346738198
45377200 153 15625935526332600543
4874694 18 18336542819529355379
58083652 198 18341619174821035067
99344 41 18337390547457999933

> <PUBCHEM_SHAPE_MULTIPOLES>
719.61
29.06
4.63
1.22
77.07
0.77
-0.31
-13.84
-2.25
-14.61
0.18
-1.79
-0.03
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1499.728

> <PUBCHEM_SHAPE_VOLUME>
407.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$