12410118
 OpenBabel05082101313D

 43 43  0  0  0  0  0  0  0  0999 V2000
    1.9666   -0.9722   -0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -2.4777    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.8589    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    3.0548   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.5900   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    3.4602    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    0.4422    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    2.3862    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.9144    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    1.8594   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.5117   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    0.9902   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -2.6896   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.2253   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.2155   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -2.5983    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -2.0371    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    2.0481    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.9754    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    2.8393   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    3.9195   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.3951   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    2.4972    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    4.3404   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    3.7840    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    0.3376    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    0.7223    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    2.8226    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.5591    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -1.6168    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.8205    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    1.2845   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    2.7055   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -0.7516   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -1.8560   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    0.6405   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    1.6026   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -3.1806   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -3.4357   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -0.8626   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.0902    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -1.4936   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -3.3262    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12410118

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.14
14 0.28
15 -0.29
16 -0.14
17 0.71
2 -0.57
42 0.15
43 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BD5D0600000001

>  <PUBCHEM_MMFF94_ENERGY>
14.006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18193566566364857481
12038231 1 18123189275386689357
12539773 59 17415295085295646099
12553582 1 18339924814175247369
12596599 1 17630351811076967477
12838862 33 18339346522514469485
13122387 1 17690564087255156929
1420 336 18052826028603452101
14251705 54 18120943801949087465
14251711 518 18340768251173055135
14251745 187 17551233299399969320
14251757 17 17339873788814828454
14765038 42 18056225641432475048
14931854 50 18123190370503026597
17093844 170 17332797756927087313
19026451 147 17266067253549409854
19734167 9 17190641400334045618
19930381 70 16538765720770362231
20621476 7 18339372855348955433
21141583 151 18270978937070779660
21249577 28 18410575097569092822
2803657 2 18268408257072274630
44154327 71 18340494352877162235
526903 126 17548695639642947899
5282274 181 16972813810023307169
57091435 65 18408322177022216314
58250162 1 18340196483862655048
7832392 63 18341897432514215110

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.62
4.77
1.02
1.09
0.87
0
0
0.4
-0.56
-0.62
-0.16
-0.34
-1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.762

>  <PUBCHEM_SHAPE_VOLUME>
205.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
