667477
 OpenBabel05082101313D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.0414   -1.3931   -1.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    1.1916   -0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.6186    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.6337    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.6497    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.5907   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    1.8284    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.7683    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    1.1067   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.3190   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -0.3168   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -0.8915    1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -2.7888   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.6447    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -0.2643   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -2.0865    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -3.0333    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    1.6958    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    0.7401   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.5895   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    0.4844   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.5148    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    2.9008    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    2.7267    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    0.0514   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.5583   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -0.3620   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -2.0840   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.2002    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -3.5403   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    2.3931    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -1.0151   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -2.2850    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -3.9652    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    2.4752    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203    0.7692   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    3.1800   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    2.6507   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    3.0698    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    0.5053   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    0.9189   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.5724   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
667477

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.42
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.27
21 0.27
24 0.15
29 0.15
3 -0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 0.03
6 -0.14
7 0.14
8 -0.29
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
6 4 6 12 13 16 17 rings
6 5 11 14 15 18 19 rings
7 1 3 4 5 6 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
000A2F550000000C

>  <PUBCHEM_MMFF94_ENERGY>
88.9714

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18260552186315040068
10759866 29 18411978040494757083
10948715 1 18410860983551102132
11315181 36 17059231383584144332
11578080 2 16953983805877351689
12035759 4 18201728292870076384
12422481 6 17826203265263790240
12592029 89 18410580573668258792
12644460 14 18339090276544310513
13257819 101 16660633085674054804
14251751 93 18271527623200200231
14251757 17 17417270782756952628
14955137 171 18267012878612965850
16945 1 18129643275882681755
1813 80 17902502693320266642
19591789 44 17979916339277806971
19784866 34 18334856155807509800
20559304 39 18200017465904739131
20600515 1 17259894131614404256
21524375 3 18335986466587814628
2255824 54 18263639559242342259
23419403 2 17537767310154393410
23558518 356 17762328519821625472
23559900 14 17628637453648961367
25147074 1 18201715103727136717
2637199 183 18412549824953274278
2748010 2 14520844232842099933
298252 57 18201163247104444318
3759504 43 18042131032130020048
394222 165 18334853913897775082
404807 14 16192306846101613838
4340502 62 17822020808951752963
474 4 18186527626204725156
6138700 20 18337963273311056982
633830 44 18409451427056628580
7364860 26 18339640027630701266
81228 2 17254833594755750960
81539 233 18114184124783680880
90316 7 17256520816950172675
9709674 26 17912371119770311132

>  <PUBCHEM_SHAPE_MULTIPOLES>
421.32
7.68
3.1
1.42
1.98
1.16
0.06
-5.32
-1.94
-2.72
0.47
-0.55
0.59
-1.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
909.278

>  <PUBCHEM_SHAPE_VOLUME>
230.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
