70006431
  -OEChem-04252411023D

 65 69  0     0  0  0  0  0  0999 V2000
    4.4561    3.1047    1.6622 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1875   -2.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -1.8144    0.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.7755    0.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -3.9269   -0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012    2.0218    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458   -0.1913    0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -1.5409    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.6089    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   -0.4156    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.5465    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -2.9264    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -3.5733    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    2.0269   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -4.1245    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -4.8148   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    3.1811    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242    2.1191   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    4.4275    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    3.3656   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175    4.5198   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.1745   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -2.2848   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -0.6141   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -1.1292   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -2.6049    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433    0.2465   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.2940   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.7696    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    1.6061   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932    0.8889    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480    3.3021    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2336    1.0778    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0113    3.4717    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7689    2.3139    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -2.4363    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -1.2716    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -0.3037    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.7906    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -0.7558   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907   -0.1930    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.4318    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.3150   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -2.6155    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -3.7116    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -2.8618    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -4.3990    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -4.8432   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -3.3117   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -5.2282   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -5.6450    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    1.2436   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.8220    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    5.3261    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    3.4382   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558    5.4905   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.8619   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -3.5095    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    0.5924   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -2.0399    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.3039   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    4.1202   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8082    0.2220    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4827    4.4467    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7868    2.4774    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  5 53  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 27  1  0  0  0  0
  7 31  2  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  2  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70006431

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.19
10 0.37
11 0.37
12 0.27
14 0.1
16 0.3
17 0.19
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.54
23 0.09
24 0.05
25 -0.15
26 -0.15
27 0.17
28 -0.15
29 -0.15
3 -0.81
30 -0.3
31 0.14
32 -0.18
33 -0.11
34 -0.15
35 -0.15
4 -0.84
5 -0.73
52 0.15
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.33
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.57
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
3 6 7 31 cation
5 6 7 27 30 31 rings
6 14 17 18 19 20 21 rings
6 23 24 25 26 28 29 rings
6 3 4 8 9 10 11 rings
6 6 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
042C369F00000001

> <PUBCHEM_MMFF94_ENERGY>
88.9151

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18270122439394059384
10939801 23 18335988644015629373
11146346 142 18057863909890148621
11227150 75 10375881753362667380
11374522 174 18262529177152593068
11479125 193 18336547213201694192
11505856 67 18055061314437787807
11578821 258 18124593086487494033
11828042 163 18411706492142672172
11828042 53 17831306374124417820
1200032 147 18113616833404378912
12975358 362 17985559862413356273
13944108 23 18340487764682303298
14026016 13 18340491157347985777
14251764 75 18409728499739203326
15145343 54 18261673770111930655
15150950 15 18410860975657792833
15198563 99 17482541297739366983
15406563 185 16988565692759980793
155225 6 18410294722093603377
16992779 147 18186794760839730618
16993427 108 7853575686559414511
17899979 129 18334860515547274000
18339144 43 17628383492634397593
19302320 297 18336259038630415498
19309040 13 18412823616181453350
20691028 202 18339637944856418648
21133410 62 18266189489947158474
21647283 7 18260551121484670947
23569914 152 9870921070262491515
24204213 29 16372106843492352688
3146121 3 18413105083670697599
3411729 13 18340487760124098727
397830 11 18336554807706868395
4112364 45 18408041788798922951
44280116 191 18409173203787437820
4760202 70 18342446077118666191
5109719 28 18342469123342930987
5265222 85 18269838782157185321
5364581 5 18408605826101828043
57724786 102 18410284788088001206
5951187 136 18343026580001896518
59520647 147 18336271253075033652
6058803 2 18195217088481291334
636783 205 18048311150904705141
9896288 288 18048039854657269283

> <PUBCHEM_SHAPE_MULTIPOLES>
682.24
25.88
7.42
1.55
30.32
0.52
-0.29
-38.44
4.37
-9.49
-0.5
-1.42
0.57
-4.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1479.125

> <PUBCHEM_SHAPE_VOLUME>
373.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$