6452133
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -2.2873   -0.9688    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.1476    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -0.0964   -2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    2.2631    0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    1.5857   -0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -0.1461    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -2.5704   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    2.3369    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    0.9116   -1.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3862    1.1251   -0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0648    0.4573   -0.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4089   -0.0968    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0667   -0.2552    0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6598   -0.9452    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -0.5853    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.3013   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.7113    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.7164   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    1.2962    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    0.5824    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    1.1927   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -3.6327    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    1.8325   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.3802   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.1987   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    0.2459    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.4280    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -1.8157    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.3236   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.2104   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    3.0269   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    2.2566   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    0.1394    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.2865    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -1.2794   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    2.3015    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.5792   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -3.5457    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -3.6328    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -4.5789   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  6  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  6  0  0  0
 12 14  1  0  0  0  0
 12 26  1  1  0  0  0
 13 27  1  1  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6452133

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.09
21 0.42
22 0.28
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.06
4 -0.68
5 -0.68
6 -0.68
7 -0.36
8 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
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
6 1 9 10 11 12 13 rings
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006273A50000005A

>  <PUBCHEM_MMFF94_ENERGY>
96.4372

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.103

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272081751475262635
10498660 4 17749382616475892085
11552529 35 17917429895550221003
12107183 9 17550963494244638675
12166972 35 12035448362939875423
12236239 1 16988567917605325528
12403259 415 18114179713910283902
12507560 40 18339646646724112305
12730499 353 18410863165547755234
12788726 201 16916797223061378113
13140716 1 17900830658029392139
13224815 77 17822007579903926155
13533116 47 18271242725693840699
13583140 156 18060421352587379169
13760787 19 17060338543566914679
13911882 115 18263096520678203403
14289901 80 18272362045183161131
14341114 176 18341624693811948169
15196674 1 18408887299981364152
15219456 202 18335701615851055886
15502722 9 18411137996510758542
16752209 62 15267041671686913445
1813 80 17095818650361593661
18186145 218 17823140012408774038
18785283 64 18334574621397654194
19784866 34 18343016718682800016
20600515 1 16805897285266279367
20645477 70 18201164252343511326
20681677 155 15626224640953608990
221490 88 18265334993551084742
22182313 1 17968093080164164999
22224240 67 18340204218908792578
23402539 116 17749666423403624987
23557571 272 17386009429358751687
23559900 14 18119804708119242698
25 1 18413668015826356682
33824 294 18410296900069660794
5104073 3 18188776033147156521
621550 34 18334294258047132230
633830 44 18273500070225844260
6442390 28 18337676424887452402

>  <PUBCHEM_SHAPE_MULTIPOLES>
405.8
10.37
2.54
1.13
1.67
1.81
-0.45
-2.97
1.5
-2.86
0.08
1.02
-0.11
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
854.894

>  <PUBCHEM_SHAPE_VOLUME>
224.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
