121777
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
    0.9741   -1.3874    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -0.7235   -0.6743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3106   -1.0187    0.7738 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1271    0.4891   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.4984    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    1.2837   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.3558   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.6572   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    2.6246   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.3147   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    0.9405    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.9769   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    1.2784    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    0.3196    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.4626   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.4663    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    1.1113   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.1259   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.7712    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    0.7768    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -2.7451   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.3340   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -1.4370    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    3.1824    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    3.1916   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -2.3286   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    1.7266    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.7235   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    2.2866    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    0.5824    0.6616 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
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121777

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
3
5
4
6
7
2
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 0.42
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
4 0.14
5 0.14
6 -0.28
7 -0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001DBB100000009

>  <PUBCHEM_MMFF94_ENERGY>
44.5015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18343301470445127355
12251169 10 18411134727676350667
12696612 119 18410855455880836236
12932764 1 17603297142280927511
14144814 61 18410573972456518347
15375462 189 17896320212361626834
15375462 478 18059847325248669448
15442244 35 18340206284761739880
15501101 241 18040712563229760454
15536298 74 18342738533371378640
15775835 57 18340774848195472401
16945 1 18335409124008853022
17804303 29 18270965622434733038
18186145 218 17676201386337497743
201361 129 18337113483397306632
20339313 130 18340494369999074110
20559304 39 18411419539774240904
20671657 1 18339930419281505612
20871998 22 18266735788766182682
21501502 16 18342177803910742105
21524375 3 17910678988117423324
21730867 7 18187080697574973436
22445834 79 18334290933795381067
2255824 54 18186805798567888690
22854114 111 18336266837736792225
230 275 18272370905473969316
23463225 33 18411981373110005273
23557571 272 16988560234262358091
23559900 14 18341889692977768855
2748010 2 17548423600746199629
4175511 71 18338242552921273124
7364860 26 18341051908277878284
74978 22 18410294713719927255
7832392 63 18339077064855798473

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.75
2.08
0.93
2.77
0.76
0.06
-0.82
-0.91
-1.25
0.05
-0.32
0.02
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
589.912

>  <PUBCHEM_SHAPE_VOLUME>
159.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
