440244
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -0.0853    0.3849    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -0.3510   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -0.2358   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -1.1367   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    0.3025    0.3319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2039   -1.2711    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.4023   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.2547    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.4146   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.5341   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -0.1728   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    1.1677   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    2.8209   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.1297    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.3608   -0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7482   -0.2663    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -1.2373    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -2.2314    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -2.1142    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -3.2345    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -2.3197    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -2.3805   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.6504   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.4564   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    0.9895   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.9575   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.2771    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    3.5390   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.9292   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    3.1159    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.3513    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    1.4340   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    0.1669    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -0.1139    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -1.3504    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.3504   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  3  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440244

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.29
11 0.49
12 -0.14
13 0.14
14 -0.29
15 0.42
2 -0.57
25 0.15
26 0.15
27 0.4
3 -0.68
31 0.15
36 0.4
5 0.56
6 0.06
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
3 4 8 9 hydrophobe
6 4 5 6 7 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0006B7B400000015

>  <PUBCHEM_MMFF94_ENERGY>
40.8571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273215304628775876
11680986 33 18050002496034660625
12186901 62 18335424525788067444
12236239 1 17530679905588372120
12592029 89 18261678081911208610
13024252 1 17603866719247417883
13581323 91 18410288104039474212
13862211 1 18409443726438820283
14115302 16 17894917368794963166
14614273 12 18042680611702783517
14911166 2 18335692875993340525
14993402 34 18335134323796403261
16945 1 18407762525688002537
18186145 218 17988365854055901408
193761 8 17905041448456562369
200 152 17749103400720225850
20279233 1 17561085821923687750
20510252 161 18342457006681455184
20645476 183 17677344925379788550
21501502 16 18122339078262890467
23402539 116 18340757195900731749
23419403 2 14690573334044671758
23559900 14 18412823612619227936
2748010 2 17975124654803102505
3286 77 16988554775395809377
353137 74 18336824182847426641
4175511 318 18113893845155766389
43471831 8 18261952934106513802
528886 8 18335132120298916931
559249 180 18191861220421439570
57177213 63 18115870706832744803
69090 78 17918268774986087878
81228 2 18340499889058806840

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.52
2.06
1.12
5.93
0.59
-0.12
-0.33
-0.33
-1.08
-0.03
0.39
-0.27
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.88

>  <PUBCHEM_SHAPE_VOLUME>
181.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
