6537490
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
   -2.3772   -1.9500    0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -1.6513    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -1.5251   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    0.1180    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.3822    0.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4721    1.7915    0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7204    0.4113   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.7699    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4299    1.3387   -0.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3875    2.9059    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    2.3788    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.9855   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.3281   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    2.1212   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.6020    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.4933   -2.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.5815   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -2.3179    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.3392   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -0.2589    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -3.6904    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.1590    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    1.8318    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -0.6141    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023    1.8981   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    3.6294    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    3.4684   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.2190    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.9525    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.4633   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -2.0401   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    1.4464   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    3.1375   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    2.0634   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    0.0456    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    0.1052   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -0.1868   -3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.5419   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.6736   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    1.7381   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    2.1928   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -3.6233   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -4.1733    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -4.3051    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -2.0955    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6537490

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
12 0.14
13 -0.28
15 -0.29
16 0.14
17 -0.12
18 0.66
19 0.14
2 -0.57
20 0.71
21 0.06
3 -0.65
35 0.15
4 -0.57
45 0.5
5 0.14
7 -0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 7 8 12 13 rings
6 5 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0063C1120000000B

>  <PUBCHEM_MMFF94_ENERGY>
66.2073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.682

>  <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 18197778787105509505
11578080 2 17535163846802919493
12173636 292 18408602539423126740
12202030 40 17755563185973001358
12553582 1 18124887999397872270
12592029 89 18120384155121020225
12633257 1 18126305248421970963
12788726 201 18341066206044872969
13027679 85 18120381118541938875
13538477 17 18335712636927418356
14115302 16 18260263092266657132
14955137 171 16183012583737199489
16752209 62 18337099138121726435
16945 1 18268711799833609745
20602899 9 17970038172136997023
20645476 183 18261974993063794892
20905425 154 17697036938088694773
21524375 3 18056481643010724705
23419403 2 16028960632160394135
23493267 7 18125753199253685540
23526113 38 17690807449082285013
23558518 356 17768266621198252209
23559900 14 18342454812680887816
23598288 3 18271533116574356340
23728640 28 18412260614645791130
2748010 2 17487364606109758541
4340502 62 18190469255801390401
5706482 22 18338518538987698033
81228 2 18202013096441719024
9709674 26 18343022190481762390

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.69
6.01
3.3
1.59
7.54
1.22
1.04
-0.66
-0.58
-2.37
-1.1
0.11
0.23
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
853.165

>  <PUBCHEM_SHAPE_VOLUME>
231.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
