7638
 OpenBabel05082101303D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0753    1.7492    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -1.5884   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    0.4735    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    1.3312    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.9198    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.5312    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.6762   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.2633    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.2694   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -1.3333    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.1259   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -1.1306   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.1077    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    0.4249   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.7637   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    0.9443    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    2.2469    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.6980    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    1.4608   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.6202    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    2.1938   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -2.1153    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.0338   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.0335    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856    0.6980   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -1.7545   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.3630    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7638

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
8
9
7
11
5
14
6
2
4
10
3
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.14
4 0.42
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 3 6 7 10 11 12 rings
6 5 8 9 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001DD600000008

>  <PUBCHEM_MMFF94_ENERGY>
50.8831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14996268233096682039
10618630 7 18059856168501870853
11046707 91 17846498114738470398
11127187 94 18113333111753615919
11137873 295 18334859402934491971
11471102 22 13254792447570683748
11578080 2 17988346131493018457
11640471 11 11819263495030667993
11769659 78 18343303639319300288
11806522 49 18410293610424970096
12077114 3 12751249073122922987
12251169 10 13110959851099771017
12346177 29 16845289415582850169
12507560 40 12031795763868955401
12553582 1 17917719027724983693
12696612 119 12679176154351402761
12892183 10 12967136020667678623
13296908 3 18130780174773696585
13705890 14 18259705614323051948
13764800 53 12396303608568800933
14123260 362 12468641624899499639
15209294 21 9078536063837560462
15239191 94 18131636707163758519
15375462 189 17845378902085320705
15775835 57 10665227059710413071
18186145 218 17313106349570809616
18522851 268 17603867848871406623
18915474 69 18341051908051297958
19107657 9 12324235057757674719
19422 9 18343030994452556288
200 152 18410292510185342026
20112054 13 10303812081580927242
20291156 8 18273214218149860079
20361792 2 17988638631739739721
20645477 70 18339071687725445231
20671657 53 18408886239272160988
20871999 31 16950277430143572927
21065199 12 12751244713525317743
21524375 3 7853571301223991905
21713013 43 17895193346161092719
21731516 1 17988641925868717169
22169311 14 13542477461591479645
22646028 28 18272651242331767430
23402539 116 18336831875645563146
23402655 69 17386282099668433724
23557571 272 16082226284031821505
27216 239 10015572922448065607
2871803 45 17749106750895411411
3082319 5 17167854253702806915
4028521 119 15068613886116752679
465052 167 18057892536073848015
4921388 177 16660652877347623579
5262128 65 17168151160444473157
93112 12 17603300449220953815

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.61
1.59
1.29
1.41
0.02
-0.09
-3.77
-2.18
0.48
0.12
-0.81
0.08
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
638.371

>  <PUBCHEM_SHAPE_VOLUME>
163.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
