6443498
  -OEChem-10101915523D

 38 38  0     0  0  0  0  0  0999 V2000
    2.8847    0.7151   -1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -0.1268    2.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.6070    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.1598   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.4392    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.8427    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.1602   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -0.2613    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.8264   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.5872   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    1.5961   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    0.2181   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    2.4003    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -0.9226   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.9426   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -3.0539   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -2.0469    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.9325   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -1.0860   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -1.5151    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -2.3563    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    2.5568   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    2.2615    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.6873   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.3802   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    1.2057   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    0.1727   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.1356    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    2.0644    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    2.0813    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    3.4940    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9046   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -3.0500   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -2.9522   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -4.0231   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.0826    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -2.6872    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -2.4958    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6443498

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.14
11 -0.29
12 0.14
13 0.14
14 -0.29
15 -0.28
16 0.14
17 0.14
2 -0.57
26 0.15
3 -0.42
32 0.15
4 0.06
5 0.06
6 0.44
7 0.57
8 0.57
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 15 16 17 hydrophobe
4 9 10 12 14 hydrophobe
5 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
006251EA00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9724

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 15984522430973300848
121448 382 17532382052736235624
12400797 292 18113626715575695572
12592029 89 17900822648506754793
14081887 123 18200013166537227856
1420 336 18410281528254873799
14251711 518 18191578855632144019
14251745 187 18128814136266701590
15375462 175 18342178825928335853
16752209 62 18265881493948398781
19766037 51 18191598638383098771
20645476 183 17604426293625582779
21634736 98 18187091663169708382
22802520 49 18412549824763714554
232386 152 18263625347295260136
23557571 272 18269264824107307858
465052 167 18041296400300355849
568465 68 16988557979451903366
57483677 78 18268985402066656131
90525 40 18045503010727496661

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
5.51
3.07
1.57
1.24
0.93
-0.38
0.98
1.15
-2.08
-0.11
0.64
-0.02
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.419

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$