54703797
  -OEChem-05072415253D

 63 67  0     1  0  0  0  0  0999 V2000
   -0.6394   -4.3981   -2.1813 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.5971   -2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.4183    1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641    1.8917    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -0.1147    0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273    0.4518    0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    1.6110    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -0.4232    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8972    1.1787    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -1.1703    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    1.5394   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -0.8879   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.4295   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -1.8983    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.7587    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    0.8122    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.8629   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -2.4814   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.6721    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    2.0344   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    1.6792   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    0.1256   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    1.6986    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    2.0050    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -3.8384   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -4.0290    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    2.8878   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -4.6123    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    0.4324   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806    2.0054    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    1.1963    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    1.3724    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -0.1504    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962   -0.2915    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5449    0.9791    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.2008    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.1588    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.9877    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -2.1569    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -1.2592    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    2.4768    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.7239   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.9712   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.6535    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -1.9127   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -2.2338    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    2.0058   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.6004   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    2.1924    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    3.0794    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.8507    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -4.6315    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    3.7920   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    3.2320   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    2.3271   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -5.6687    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318   -0.0580   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    2.7348    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    1.0191   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    1.6113    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.9342    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6657   -1.2048    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4851    1.3805   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 59  1  0  0  0  0
  3 16  2  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 45  1  0  0  0  0
 19 26  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 29  1  0  0  0  0
 22 48  1  0  0  0  0
 23 30  2  0  0  0  0
 23 49  1  0  0  0  0
 24 31  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  2  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703797

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
142
173
75
49
84
180
176
77
125
161
97
17
44
187
164
74
136
65
181
160
165
124
184
126
174
129
82
67
20
156
143
92
189
68
166
116
88
42
135
120
104
113
145
105
168
94
178
32
154
37
80
121
169
63
183
127
133
11
101
115
131
159
91
47
18
86
119
122
93
175
87
96
146
114
30
185
14
179
70
155
138
123
134
46
60
109
43
53
102
188
36
90
182
98
85
163
171
73
81
170
29
137
106
72
157
108
22
83
177
69
61
12
148
55
150
50
3
117
128
79
140
38
8
141
151
48
99
40
186
62
25
26
89
19
58
54
107
149
78
52
110
10
16
103
130
57
172
111
118
9
147
132
158
23
95
152
34
51
112
190
2
167
33
139
35
56
153
4
39
24
162
59
45
15
71
7
31
144
27
76
5
6
21
66
41
64
28
100
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.19
10 0.27
11 0.37
12 0.37
13 -0.12
14 -0.14
15 0.1
16 0.62
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 -0.03
21 -0.15
22 -0.15
23 -0.15
24 0.48
25 0.19
26 -0.15
27 0.14
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.04
32 -0.15
33 -0.15
34 -0.15
35 -0.01
4 -0.28
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
52 0.15
56 0.15
57 0.15
58 0.15
59 0.45
6 -0.84
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.47
8 0.55
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
5 4 31 33 34 35 rings
6 14 18 19 25 26 28 rings
6 15 22 23 29 30 32 rings
6 5 6 9 10 11 12 rings
6 7 13 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0342B6B500000001

> <PUBCHEM_MMFF94_ENERGY>
104.5696

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894630379581963088
10076449 9 7925915876518300018
10165383 225 18408887330220358072
10190206 1 18267288993059385215
10369192 42 18410573959756616461
10674148 151 11455892446759917828
11007060 377 18340189882266065860
11101153 10 17684369839136776484
11115154 58 17550363569177405007
11136131 41 17968652718645879227
11421498 54 17559955412142864449
11524674 6 18413392050696789171
11578080 2 18046343029744389141
11991303 11 18409731802400366214
12107698 1 16805605880062079876
12522641 33 18343586213707652607
12539765 74 17988092092502896660
13150687 139 18343869900397510662
13540713 5 17607255543556021044
14068700 686 18192428572194340445
14294032 229 18187639215291113228
14856354 85 16298677139814400176
15064986 266 18268712886956260046
15183329 4 14836122139670912688
15849732 13 18259989283833197060
15927050 60 18411135836037421850
16114785 44 18338233881293372602
16126227 98 18411418444911261760
16992610 120 18335717048391231148
18608769 82 18410009965767354808
18681886 176 18409164450411629665
20505436 4 17774718641988667189
21033648 29 18336252479999394584
21365058 27 18131070424769715031
21792965 131 18115289151250725267
22224240 67 18408604751721726385
25019877 29 18412831282739820455
255183 313 18260821618398326534
3383291 50 18409165532500697432
4073 2 18341612685832357824
4258327 124 18042699454183487364
4403749 210 18261385663843182509
4461854 278 18268164200996502195
57527358 35 16628017022856562993
5758199 1 18411422787075595673
59755656 520 18342453755353788412
6081469 158 12468352457573259716
6523845 18 18341886398748629817
6669772 16 18341616967002824254
6698420 124 18201727236793613784
6703917 75 18411430505058064060
7399639 24 18116148870769537189
9961470 85 18126277782217773064

> <PUBCHEM_SHAPE_MULTIPOLES>
680.46
19.15
4.41
1.58
19.12
7.2
0.52
-17.22
-3.29
-2.96
0.84
-0.69
0.18
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1488.997

> <PUBCHEM_SHAPE_VOLUME>
368.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$