6504
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -0.4116   -1.4051   -0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    1.0031   -0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -0.5554   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    1.5429    1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -1.1058   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.7142   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.6995    1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.6727    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -0.0613   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.5467   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.7088    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -0.1430   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.6659   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    0.4075    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.0960    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    1.0473   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.5825   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    1.3951    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -3.4818    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    2.3728    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -1.9989   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    2.3977    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -0.0627   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    1.5467   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.7879    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    0.5339    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    0.2262    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    0.9440   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.0839   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -0.2605   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    0.3809    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    1.6131    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -4.0278   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -4.0085    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -3.4361    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    2.4406    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    3.2045   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    2.4987    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -2.3502   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.6826   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -2.0600   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    2.2632   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    3.4174    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    2.3157    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6504

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.06
11 0.06
12 0.66
13 0.66
14 0.66
15 0.66
16 0.28
17 0.28
18 0.28
19 0.06
2 -0.43
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
0000196800000025

>  <PUBCHEM_MMFF94_ENERGY>
37.7395

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17846489374437786108
10948715 1 18128804416929615072
11578080 2 18268451176992030836
12592029 89 17533232876751004651
12633257 1 18117247390465615920
13464514 151 18202280329317172344
14955137 171 16443058379475934728
15163728 17 18195818590007900860
15295992 7 18341909467117638569
16945 1 17023173929471853231
17980427 26 18198601281647584054
18186145 218 18335415738601387045
18981168 100 18265914603323698137
20473742 2 17703780380235186820
20691752 17 18261098656615876117
20723712 36 17895187771140769557
20832881 197 18126571115519059042
22112679 90 16951397904989639094
23419403 2 18200054917692863266
23526113 38 18128551357272068126
23557571 272 17975969083712191147
23558518 356 18339355387664397047
23559900 14 18342461430972036516
633830 44 18271514313429067029
9981440 41 17771609415909229704
9999458 23 18268707217003460153

>  <PUBCHEM_SHAPE_MULTIPOLES>
405.8
6.92
2.92
1.88
4.43
1.35
-0.08
-4.47
-0.44
-0.48
1.11
-1.31
-0.13
1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
804.707

>  <PUBCHEM_SHAPE_VOLUME>
238.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
