6441344
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -2.5975   -0.1137    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.1930   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.0171   -0.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5603    0.9769    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -0.3784    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -1.3509   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    2.5493   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.2631   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.5081    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    0.1045    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -2.5298   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.3289   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -1.0342   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.1326    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    0.0347    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    1.2381   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    0.0685   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    1.0550    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.7738    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.6144    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -0.3116    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.3781   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    2.6939   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.6495    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    2.0501   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.3241   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    1.4902   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -2.5051    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    0.5549    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -2.3527   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -2.7825   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -3.4237   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -1.0274   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -2.0764   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.5881   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    0.1581    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -0.8880   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.1602   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    1.2489   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    1.2863   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6441344

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
25
24
31
21
10
19
32
4
15
23
29
22
9
28
26
27
18
11
16
5
8
12
3
14
20
30
13
17
2
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.12
13 0.14
14 0.49
15 0.06
28 0.15
29 0.15
3 0.28
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 16 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0062498000000018

>  <PUBCHEM_MMFF94_ENERGY>
37.4066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411696569712962442
10980938 120 18412268332807308885
11471102 22 18335132081776041106
11640471 11 17989201590066454083
116883 192 18048878494070950156
12346645 6 18410856564161584342
12423570 1 12203604540904063682
12654215 9 18335987493084979076
12932764 1 18342461486326693077
13134695 92 18261940878470546960
13538477 17 17632571686641536239
13922767 16 18261386715809073833
14144814 61 18060424603471414201
14289901 80 17750242555075498515
15775835 57 18059569239011672440
16945 1 18060142015829167840
17357990 137 18271811288831654268
18186145 218 17989213680457511997
20559304 39 18342462516902618312
20645477 70 18335140865010768895
21524375 3 17833846236459740788
22169311 14 17385441012170392745
22854114 111 18341612641885711065
23557571 272 14405181725601950107
23559900 14 17458071456230274615
2748010 2 17765712417216573158
3060560 45 18271535263962740516
7364860 26 17560523897961431470
81228 2 17614005088439557064
8272917 22 18340217293216613167

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.67
2.13
1.4
6.28
0.03
0.2
-1.48
0.79
-1.39
-0.67
0.01
0.06
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.281

>  <PUBCHEM_SHAPE_VOLUME>
191

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
