54678486
 OpenBabel05082101323D

 39 41  0  0  1  0  0  0  0  0999 V2000
    2.0607    1.5925   -0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -2.2084    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.9934   -1.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.6073   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -0.4568   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3368   -0.1303   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -1.9060   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    0.5589    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.9453    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.5253    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.2249   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -2.3547   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.7434   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    0.3056    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    0.7366   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.3293    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.6748    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.2368    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.2133   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -3.7738   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    2.4214    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -0.8673    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    0.4027    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.4110   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -2.0862    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -2.5998   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    1.9015   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -0.5860    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.3325    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    3.5782   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    1.0420    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.2033   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -4.4617   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -3.9998   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -3.8966    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    3.1426    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.5028    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -2.3313    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265    0.7575    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54678486

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.23
10 0.03
11 0.71
12 0.45
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.06
21 -0.15
22 -0.15
23 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.45
39 0.15
4 -0.57
5 0.28
6 -0.12
7 0.06
8 -0.14
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 acceptor
6 1 6 9 10 11 15 rings
6 10 15 16 19 22 23 rings
6 8 13 14 17 18 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
034253D600000026

>  <PUBCHEM_MMFF94_ENERGY>
91.5768

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17896871256871120359
11552529 35 18343015618649088746
11578080 2 16699529391811930749
12107183 9 18050844425736545570
12390115 104 18342465876353274072
12403814 3 18187082810899693901
12633257 1 18340764832801054832
12788726 201 18125455347255354175
13004483 165 18197774616961660687
13140716 1 18335140882232712632
13583140 156 16630517432641722906
14178342 30 18412269436471830014
14363568 33 17474118596246427963
15209294 21 18341334413962493504
15420108 30 18050845516658186265
15842332 3 18116452503028983852
1813 80 15936706869330828860
19141452 34 18337388228175751006
19433438 48 18408039602428311090
19591789 44 17473544646965891222
200 152 18265042712230974831
20261772 1 18334019354549842832
20739085 24 17895490120180564084
20775438 99 16111439393313169839
21033648 29 18126272052535747144
21731228 192 18269001877793260257
23184049 59 18191874413669182289
23419403 2 17769346625575056941
23557571 272 17846508040349784702
23559900 14 18267850864827957688
25147074 1 18189347912174185428
2748010 2 17468755191373219044
283562 15 18339635762913565635
312423 11 18261965157894187390
350125 39 18340487862896871425
5104073 3 18339630201652857522
56633871 153 18047739413490108402
5924683 9 18412258467082859107
6992083 37 18334298651851521125
7064713 232 18341608179525428104
7097593 13 18335143068244322772
7471813 234 17912074264241231751
9981440 41 16558185986829843079

>  <PUBCHEM_SHAPE_MULTIPOLES>
449.85
9.2
3.3
1.24
9.25
1.86
-0.27
-0.8
-2.64
-4.69
0.19
-0.75
-0.49
-1.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
987.695

>  <PUBCHEM_SHAPE_VOLUME>
239.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
