71199498
  -OEChem-04262409363D

 31 31  0     1  0  0  0  0  0999 V2000
    5.0303   -0.1581    0.5938 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.1301   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    2.3932   -0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    1.6252    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -1.3351   -2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -2.0017    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    1.3938   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -1.3388    1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -0.1541   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.5082    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0727    0.5511   -0.9594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6094    0.7267    1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5480   -0.2576    0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0980   -0.4281   -1.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3071   -1.1299    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.3358   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.6003    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    2.1357    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    1.1228   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    0.1665    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.2735   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.1205   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -0.5269    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -1.7461    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.0162    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    2.8932   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.2313    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -1.6451   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -2.5494    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.7006    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -1.5857    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71199498

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.42
10 0.28
11 0.3
12 0.28
13 0.28
14 0.56
15 0.28
16 0.57
17 0.23
2 -0.56
25 0.37
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.59
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 2 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
043E6B0A00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9533

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.036

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17604150453603838111
11127187 94 12685099197783809625
11132069 177 16630536158487766637
12251169 10 17917714629778686216
12423570 1 13339845367369938909
12916754 54 17313381223820868958
13024252 1 17530678771548363445
15534591 1 12679465265895977391
16945 1 17631748152595719341
18186145 218 11747218008452884727
187816 3 12829480467795016727
19862831 5 7853571318883473536
200 152 17748824141809593786
20645464 45 15985101925045606012
20645477 56 16773795896689883528
20653085 51 12031799045287416093
20681677 274 18262519328881656360
20871999 31 7997682069904756569
22079108 93 15123795106234317319
22620623 9 15864892344662040463
22713019 5 14056985144812362823
2306618 200 18130773530369761636
23419403 2 15263636553095653445
23500284 214 14836406943172983026
23559900 14 17822284734175562364
24859131 72 18412550907258957843
27216 239 17418370277178355448
2748010 2 17556617307826168717
3286 77 17894632578156149988
4072396 5 18130520703526262443
45790113 50 18260270793253717444
81228 2 16485551329507479023
90316 7 18336560325753315329

> <PUBCHEM_SHAPE_MULTIPOLES>
307.64
8.3
1.84
1.65
11.68
0.39
-0.52
-4.59
4.26
-1.26
0.18
-0.82
-0.22
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.647

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$