181312
  -OEChem-10171906563D

 34 36  0     0  0  0  0  0  0999 V2000
    0.2855    2.6961   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.3293   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.0625    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -1.2136    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    1.3886   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.4107   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.1369    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.0372   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.2687   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.9634   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    2.7476    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -2.3174   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    3.4978   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -0.7597    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -2.3693    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -1.1512    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -0.2656    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -0.6727    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254   -0.0515    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -1.7367   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -1.8942   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    3.1328    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -3.2296   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    4.5589   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.1910    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.5332   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -3.3230    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.5158    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -0.8157    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    0.4156   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.7200    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499   -2.5451   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -2.1871   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -1.3157   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181312

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
11
10
46
38
31
1
12
43
25
14
40
45
37
23
6
39
41
5
34
4
28
9
24
36
48
32
26
42
21
44
22
20
33
27
7
17
13
8
49
19
35
15
47
30
29
3
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 0.42
15 -0.14
16 0.71
17 -0.29
18 -0.28
19 0.14
2 -0.36
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
28 0.15
3 -0.23
4 -0.57
6 0.14
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0002C44000000002

> <PUBCHEM_MMFF94_ENERGY>
51.6676

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196635325932202938
10411042 1 18338234985389344583
11056379 131 18338242544526394108
11265709 11 18408605889550339177
12236239 1 17748826298389617390
12553582 1 18336250323556215635
12788726 201 18335719246802543380
13140716 1 18268154326153310739
13257819 101 13901363486295300849
13288520 33 18410012143305191807
13540713 5 17840033171974245151
13862211 1 18411136969960963839
14508225 48 18337659893268284333
14790565 3 17548138822650364944
15042514 8 18338520746326795693
15099037 37 18341894061085856340
16087824 20 18265050242337708477
17492 89 17834392707046224995
17804303 29 18342176665507148832
17844677 252 18412269398771471040
17980427 23 17417824958640911633
18006028 8 18410851088220895135
19141452 34 17988362667100919455
200 152 17894628162740028098
20510252 161 18270961220014003672
20600515 1 18201172038876067135
21033648 29 17417230067020621114
21065201 7 18268145371584647074
21236236 1 18343019943681123177
21267235 1 18336272314010232595
21304253 13 18343867731956075545
2297311 6 18412554193267551174
23175994 123 18335702788567129351
23366157 5 17754734162933126205
23402539 116 18343295968639721639
23557571 272 18272095955090346412
23559900 14 18411128156577283128
23845131 108 17478345136329333465
25147074 1 18189354457863048212
3004659 81 18041282144860886022
314173 85 18412270553258213930
335352 9 18410009949515510989
4214541 1 18339641123649084888
4409770 3 18261662676496390677
5104073 3 18054522558730775635
59755656 215 18337390439715267231
68521 5 18408885118169457316
7364860 26 17980202216622220297
8863177 126 17607259941576645875
9709674 26 18199469853496212566

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
11.61
3.17
0.71
17.51
2.53
0
-7.52
1.63
-3.08
-0.18
0.49
-0.08
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.038

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$