316771
 OpenBabel05082101313D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.3925    1.9614   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.4661    1.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.2637   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.1044    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    2.5813   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    1.2909   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.5208    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -0.8350    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.3771   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.0462    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    0.2085   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    1.2213    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -1.8203    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6083   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -1.7069    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -2.1095    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -0.8550   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -2.0140   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    3.1459   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    3.2971    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.9101   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    0.9475    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -0.9765    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    1.2268   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.1374    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    1.1042   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -2.6786    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -0.5204   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -2.4747    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -3.0124    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -0.7801   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -2.8420   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  3  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
316771

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.15
11 -0.15
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
4 0.09
5 0.42
6 -0.18
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 8 9 13 14 15 rings
6 4 10 11 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0004D5630000001C

>  <PUBCHEM_MMFF94_ENERGY>
54.4855

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12613045975990836574
10928967 22 18411423907867484767
12363563 72 18342462516907763172
12553582 1 18334864870069345969
12596602 18 14692275249158286679
12824470 246 18271249305145985888
12892183 10 13038893430872505668
13103583 49 17632031774961048251
13255334 9 18263645228931365155
13464513 79 18272936042087834598
13533116 47 18128818719734895097
13911882 115 18340205314415707352
13955234 65 18127693948592873688
14251731 5 18411983537678518450
14251732 14 15719965747491208507
14251740 57 18058447767427595839
14251757 5 18115589232273331117
14251764 30 16844466950873121302
14252887 29 18272646891730577728
14386348 63 18409442617872664089
14576447 43 18261398802416874062
14866123 147 18052821339121891265
15188451 53 15697418002231366773
15342816 4 18337114471445182148
15352361 1 18409729538757285582
1798214 20 18407758127298684590
1798214 55 8934999278258136606
18915474 69 18187934941238090230
193927 3 18202290177602919646
19752476 56 11675139459132440943
20281475 54 18409733923987674480
20291156 8 18410575080399851172
20374829 77 18335697213367035851
20388580 30 18335145310159684180
20403669 9 18341333314350723455
20645477 70 18339357582186722949
20693207 138 18260821605498022781
20871999 31 18041284283205999021
21250096 35 18411980260776623277
21279426 13 18335126580645732085
21713013 43 18040714736230056844
2215653 11 18409158923120489799
23016692 55 18342469118272568973
23227448 37 8430300338923011841
23379529 103 18269567048303640694
23403322 49 18409731755440250511
235170 7 15936407840606891023
23559900 14 18335414699298714805
239999 70 18341053008111395996
2871803 45 18261111863666697786
3004659 81 17967811609487689526
312425 83 16443624580329177070
314173 41 18335986445017941717
329604 57 18408891715935588846
3421961 26 18341891930634741680
3737641 26 16270262344837662678
38570 142 13972533937848690762
43658 37 7997972366644202481
4463277 69 18272086114951246397
46194498 28 17458911568907812013
474 4 8935004775979838333
4921388 177 16008762328864832979
5207 123 18411415107874354933
6786 2 16694679665593099608
94968 8 18410293618698373964
960060 61 18114183050983835023
9709674 26 18116993489110249891

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
11.36
2.57
1.18
5.7
0.35
-0.09
-7.9
2.58
-0.69
-0.31
-0.86
0.01
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
763.579

>  <PUBCHEM_SHAPE_VOLUME>
198.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
