82027
  -OEChem-10101916233D

 30 31  0     0  0  0  0  0  0999 V2000
    0.0029    1.3128   -0.1308 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    1.2150    0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -0.0337    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.5476   -1.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    2.6209    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    0.3487    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.3001    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.5488   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.2462   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    0.3593    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -1.1171    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.4357   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.0269   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -0.5278    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -1.3901    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -1.4253   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -0.8449   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    2.7743    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    3.5599    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    2.3884    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -0.6056   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    0.8779   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    1.0563    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.5438    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.1372   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.3955   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.5198    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -2.0272    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1166   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.0579   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82027

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
14
21
19
20
28
12
23
17
29
4
3
30
9
13
26
2
10
5
11
8
27
18
6
15
16
25
32
7
31
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.35
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 -0.35
30 0.15
4 -0.7
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001406B00000001

> <PUBCHEM_MMFF94_ENERGY>
43.9283

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18341892987307063363
11089746 13 8790591599474734126
11578080 2 18263626459476577605
12236239 1 18408329877634755543
12553582 1 18412821387077082235
12633257 1 16702027512780637019
12892183 10 16128379246258367506
13533116 47 18125999610586857115
13675066 3 15985387776261610253
14251764 38 10950681122132683211
14576447 43 18113901542249012690
14787075 74 18338799035118436672
15188451 53 16844995910408168271
15342816 4 18410015437945891862
15375462 189 18409168805122793344
17804303 29 17989488537147998099
1798214 20 18186517708972251118
1813 80 18335432248197242764
18186145 218 14634874123749056740
18222031 100 18059567009923606981
18915474 69 18334858329187731054
200 152 17822009779248896058
20281475 54 18408318861101689674
20291156 8 18412262839391162929
20671657 53 18409165541079887397
20871999 31 17168136815538475917
21250096 35 18410572877139585651
2255824 54 18265617765254393532
22646028 1 18335419058447732098
22646028 28 18409446985770209355
22950370 63 18342745100313207142
232386 152 18059298759478378181
23402539 116 17967813804236816938
235170 7 15791728585675250259
23559900 14 17345773875335392228
23622692 88 18202570553796210657
2871803 45 17458343014006218506
314194 84 18335424586039273243
351380 180 13470690321765805595
351380 3 18410295817500486283
4028521 119 12901543542227129655
4325135 7 18341893026595018644
465052 167 18339369672952548039
5104073 3 17845099648482480435
5281201 14 15719395014450599526
602551 16 17775563161012518518
633830 44 10375880696331064889
83771 10 18408040706134861117
8863177 126 18045512065188938075

> <PUBCHEM_SHAPE_MULTIPOLES>
336.09
10.14
1.87
1.24
0.3
0.97
0.15
-5.74
-0.55
0.03
-0.15
-0.21
0
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.691

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$