71587802
  -OEChem-09042104263D

 38 37  0     1  0  0  0  0  0999 V2000
   -3.9152    0.9355   -0.4913 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    1.9472    0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.5379   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    0.9411   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.1133    2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -1.5701   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.8738    2.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -0.3848    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060    0.4012   -1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    1.1762   -1.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    2.1163    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -1.8214    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    1.1337   -0.2286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2227    0.4773   -0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.1584   -0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0479   -0.5205    1.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8080   -0.6863   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.0757    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -2.4605   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -1.5450   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.8303   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -0.0196   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.4803    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.3736    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.2897   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.0556   -2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    2.5700    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    1.1511   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.9441   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -2.7455    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -3.3689   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3252   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.5703    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -2.0574   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -1.2685   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -2.0918   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200    1.0465   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    1.9864   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587802

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.77
11 -0.7
12 -0.73
13 0.28
14 0.28
15 0.28
16 0.34
17 0.28
18 0.57
19 0.3
2 -0.68
20 0.28
27 0.4
28 0.4
29 0.37
3 -0.68
32 0.4
33 0.4
36 0.4
37 0.5
38 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.55
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 donor
1 2 acceptor
1 2 donor
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 9 acceptor
4 1 9 10 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
044457DA00000004

> <PUBCHEM_MMFF94_ENERGY>
-1.4933

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187348940416899973
10646746 165 18336822112747153560
10681291 71 18260830359152730245
10730089 88 18342468005897047302
13083527 12 13542453259535572490
13549 16 18413394245530715342
13828863 39 13985248607790074030
13994607 96 16805329907407122439
14123260 362 17240760709461936331
14251740 79 17843976852961253353
14251751 93 18334297591179188995
14251752 14 17894634708850663574
14251757 17 18269280070977393238
14251764 30 16484981800582298959
14787075 74 9511163141179573342
15183329 4 18339927021856957454
15775835 57 18040705975092871437
17349148 13 13326855551867023412
17834072 14 18131638885149962638
17834072 8 18409170991372150894
18186145 218 18407754833117096077
200 152 16702310052777075486
20645477 70 17775298187574270998
20681677 274 9222414878145382716
21864079 5 17023186079823876029
23557571 272 18122616417202322067
23559900 14 18273497888566963584
2637199 183 18336546019601620603
458136 41 15647048244533037402
5161694 15 18342179989790815006
5283173 99 18413392012569954984
59682541 52 18129936772230229255
633830 44 17531248417408410334
7399639 24 17335897267230741138
76465 3 15339123416120490502
9882013 296 12829211078824479103

> <PUBCHEM_SHAPE_MULTIPOLES>
351.77
9.92
2.15
1.64
0.76
0.29
-0.4
-2.23
5.1
-1.18
0.06
0.48
0.24
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.249

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$