1268142
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -3.5908   -1.3690   -1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    0.6998    0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8806    0.8296   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    1.4179   -0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6934   -0.8021    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.0491    0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3923   -1.5642    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.4184    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    1.3788    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.5502   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.4726    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    1.8454    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.7974   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    0.1315   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    1.3512   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.8299   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.8989   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.4699   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    2.3423   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    0.5350    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.1986    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.6302    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.9010    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.9858   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    2.4639    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.1843    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    1.0332    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.3901   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    1.0360   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.5417    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    2.6425    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210    2.2466    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.0101    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.3626   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    2.2654   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    1.3932   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -0.7419   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -1.7154    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  1  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 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
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1268142

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 -0.14
13 0.49
14 -0.28
15 0.14
16 -0.3
2 0.14
30 0.15
37 0.15
38 0.15
5 -0.28
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 5 6 7 8 rings
6 2 4 5 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
001359AE00000004

>  <PUBCHEM_MMFF94_ENERGY>
44.0471

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.268

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339074878944551458
10756046 5 18191013517618838615
11086676 242 12031794703265572190
11206711 2 18408879659339766717
12173636 292 18042425623599463468
12202030 40 15769190839346829551
12251169 10 10519988187873005582
12491281 212 17749390321546851044
13024252 1 13045950148118248657
13296908 3 17275095146050904112
13299463 15 18261384581015109983
13538477 17 18199743644327829745
13571099 52 14201382877069069067
13583140 156 15068620539158529580
13764800 53 13334735717317220965
14713566 1 18058454209609254840
14817 1 12583236493527507529
15279307 12 18267022756510043491
15775835 57 18188778231959401684
16752209 62 18129925811795364719
16945 1 18336541719843641291
18186145 218 18040438785056022708
192875 21 18260540156712855500
19862831 5 18412265008650249852
200 152 18201721764952342190
20361792 2 16917064503176553316
20645476 183 18196373615661582813
20653085 51 17675930897565214508
20871999 31 18060699485541580117
21061003 4 13254791318152618530
21501502 16 18337104562386119114
22112679 90 18193819475497946826
22802520 49 18191870234655291499
228727 97 18409727382836514971
23382010 3 18114736165493777134
23402539 116 18272369737996901078
23419403 2 17335635574915678690
23557571 272 17774712130564740018
23559900 14 17774433868661422890
23598291 2 18046335336571245002
25 1 17604153610415226602
2748010 2 17614843345554026699
3082319 5 18259979366574031238
353137 74 18114175371635095939
5262128 65 18200330882732727804
528886 8 18040995107358078057
53748568 43 18337391522093829185
81228 2 16736672140518612898
90316 7 10807944772829213491

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.85
1.92
1.5
3.61
0.06
-0.22
-0.08
2.91
-0.59
-0.24
-0.45
-0.19
-1.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.918

>  <PUBCHEM_SHAPE_VOLUME>
184.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
