5280435
 OpenBabel05082101313D

 61 60  0  0  1  0  0  0  0  0999 V2000
   -3.6963   -2.6711    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -2.5092   -0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5925   -1.6587   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.9414   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5680   -0.8932   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.0956   -2.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -1.6598   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    1.5643   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -0.6481    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    0.1181    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -3.2828    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    2.5532   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    2.0062   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    1.1244    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    1.8757    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.2108    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    1.7523    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.6708    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652    1.0604    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -0.6040    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -1.8550    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.2515   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.9653   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -2.3228   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.4322   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -1.6089   -3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -0.2099   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.4052   -3.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.8138   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -2.3433   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.1548   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    2.0962   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    0.7707   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.1532    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.0579    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.6084    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    0.6475   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -2.6249    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -4.0137    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -3.8307    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.4263   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    2.9298   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    2.7325   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.5688   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.5529   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    0.5672    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    2.6376    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    1.6017    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    2.7539    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    2.9363    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    1.7896    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    2.3395    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.9791    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    2.4144    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    1.5877    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    1.7296    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    0.2194    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.7886    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212   -1.6891    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.4037   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -3.4957    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  6  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  1  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280435

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.14
18 -0.28
19 0.14
20 -0.29
21 0.42
58 0.15
61 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 13 hydrophobe
1 19 hydrophobe
3 14 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
005092B30000004B

>  <PUBCHEM_MMFF94_ENERGY>
25.4284

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18194688068266991135
12104220 4 16263249560343086961
12633257 1 17894917355593764584
13083527 12 18115594893028943693
13583140 156 18194958539505769551
13828863 39 18060419140014921120
13994607 96 15841550778198402951
14081887 123 18114747014628717655
14508693 111 17097514216944749042
14848178 5 13190336868606569176
14950920 106 18192146001873667338
15119646 57 15122099775394693440
19032999 76 17096084804784037195
20621476 91 17895193337222608761
21401589 2 18128519631049824344
21458453 9 18118412975400983248
21864079 5 17416960634684178764
22182937 141 18128798911198019828
23559900 14 17608095269148255534
339767 52 17168155516005514859
3459 110 18410568496304852122
392239 28 18408036308251815466
444735 79 18266181818961844626
469060 322 18124009459347154134
49207404 50 18411418384675743990
552612 73 18338528508277198934
6438754 60 11242239775473011500
6442390 28 18409172121407907574
85463 6 15936691484335864414

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
11.89
3.55
2.28
6.23
1.41
0.86
-5.46
-9.12
0.79
-0.84
-1.09
0.02
2.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
786.576

>  <PUBCHEM_SHAPE_VOLUME>
269.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
