84571
  -OEChem-06042102373D

 45 46  0     1  0  0  0  0  0999 V2000
    0.1203   -0.7741    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    0.7096   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -0.5570   -0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    2.0236    0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -2.7444    0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -1.6234    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    1.0764    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    2.4892    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -0.1290    1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -3.1570   -1.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    2.8277   -2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.1593   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7303    0.9882    0.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1000   -0.6658   -0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3007   -1.1884   -0.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2004   -1.3458    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5672   -1.1342    0.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8056    0.3444   -0.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0263    1.5452    0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6285    0.9020   -0.9919 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0346    0.4346   -0.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8382   -2.2579   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    2.3955   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.2658   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.6743    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -1.1803   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -1.6973    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.9809    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -1.7186   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    0.4711   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.3766   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    2.0822   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8625   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -2.8257   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.8213   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    2.6119   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.9798   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.6474    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -2.8471    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.5572    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    1.1055    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    2.8254    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.1020    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -2.6425   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    2.6193   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84571

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
39
28
30
20
15
8
22
16
2
32
29
31
41
33
26
6
9
18
35
40
37
25
14
44
34
42
36
23
7
3
12
4
10
24
11
21
43
5
13
27
19
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 14 16 17 18 20 rings
6 3 12 13 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00014A5B00000001

> <PUBCHEM_MMFF94_ENERGY>
64.9078

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410855490198266423
10498660 4 18040425582416349141
10608611 8 18410007736673871436
10646746 165 18260259733676104012
10871710 139 16535107650412650892
1100329 8 13440835785111131752
11370993 144 18199199408021651313
11595378 159 17313094250584782593
12173636 292 18042680616266445079
12236239 1 15574710313505286027
12553582 1 17623587345340492190
12623949 98 17986416523383768719
12633257 1 18409444773846072176
13402501 40 18410856576819665259
13583140 156 17535427661501531184
14251757 17 18194682570761527970
14866123 147 15529402325506802127
15219456 202 18341333365752959851
15375358 24 18342175578780410562
15420108 30 15885796538738720563
15635459 17 18341619213096308454
15961568 22 17896323704312957428
17357779 13 18262501715516382533
18186145 218 18193562168349689639
19049666 15 18338516313825250039
20510252 161 18335137583898263513
20600515 1 16953367194855526851
20645477 56 18335423439540986933
20645477 70 17632018555110032406
20693207 138 18268444442193173998
23114952 82 18339371781448720084
23402539 116 18187071888723702071
23526113 38 18197768908379951007
23557571 272 18186524310711310877
23559900 14 18268990882788304406
238 59 18052221108366804085
5104073 3 18409729590365290529
6049 1 18337395933067472957
621550 34 18340487871433986999
6287921 2 18194973065069931397
633830 44 17202774820627304560
6913067 236 18269258218300095167
7399639 24 18268986660212486057
81228 2 18114475530141472499
9709674 26 18412268328349402423
9925002 15 16613074006577941958

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
8.5
3.07
1.36
0.38
0.21
0.35
-0.17
-1.26
0.15
0.89
-0.02
-0.2
2.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.486

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
