13765
 OpenBabel05082101303D

 53 56  0  0  1  0  0  0  0  0999 V2000
    4.3281   -0.7899   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.4101   -0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1123    0.7563    0.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3181    0.8904   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0951   -0.4388   -0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2967   -0.2091    0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1464   -1.7140   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    1.9418   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -1.6771   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    1.3334    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.3233   -0.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0475    2.1039    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.2931   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.7678    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    2.1898   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927    0.8805   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -1.5877   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -1.7283    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    0.7824    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -0.4183    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -0.5209    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.5676    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.0515   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.5502    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -1.8916    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.5731   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    2.7039    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    2.4243   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -1.7251   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.5911   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    1.6702   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    1.7423    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.1201   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    3.0311   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    2.0398    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    0.6010   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.1586   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -0.2576   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.8620    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.4035    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    2.4139   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993    3.0199    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.4938   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -1.5214   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -0.2904   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.8255    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -2.6431    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.6778    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.7388    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.6414    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -0.9458    3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -0.5206    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8552   -0.6042    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6  1  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  6  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13765

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
15 0.14
16 -0.28
19 -0.29
21 0.14
45 0.4
48 0.15
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 20 hydrophobe
5 2 3 6 8 10 rings
6 11 16 17 18 19 21 rings
6 2 3 4 5 7 9 rings
6 4 5 11 12 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000035C500000001

>  <PUBCHEM_MMFF94_ENERGY>
65.4857

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.63

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408879655329830819
10646746 165 18271527502978006604
10759866 29 17822865310874804500
11132069 177 18131348609526643511
11796584 16 16877932824547007195
12236239 1 17749395836859670838
12403259 415 17918273130452100008
12403814 3 18412261749123571421
12553582 1 18410577292645521455
12596602 18 17894904131879967232
12633257 1 18272646878650204657
12839892 36 18337379466110638858
12892183 10 18261938683932033330
13009979 54 17822860775468669188
13134695 92 15213307404645450198
13140716 1 18268143334836335939
13224815 77 18409169930578343573
13581323 91 18259987058802409948
13583140 156 17750213885725796476
13675066 3 17917710197166740922
14081887 123 18272930488579017897
14178342 30 18196374719104356648
14223421 5 18339083683595385623
15196674 1 18412830213292904389
15209289 33 18113901558969920387
15209294 21 17632865213523170451
15788980 27 17240196629931947231
16945 1 18340484474009263613
17349148 13 17748550333201949906
17492 89 18334857199258326842
17959699 21 12607404407667308026
1813 80 17676497159128364661
18186145 218 17775011158645488838
19050596 39 18335421261892341179
19784866 240 16732699420002240642
19862831 5 8862946065403316213
200 152 13840268117517362613
20028762 73 18128538365492734039
20261772 1 18271811250040032423
21033648 29 17488725797331018000
21069387 34 16515686615315530032
21267235 1 18411711979760286375
21421861 104 18116156571260965643
21637258 2 15936678290929482978
22182313 1 18129667370079442292
22646028 1 17603584127500128059
23402539 116 18342165691844589351
23503953 91 18131918173919741385
23557571 272 18200886084127264557
23559900 14 18199475359412021662
26918003 58 18113330908335004051
2748010 2 18055354630501072438
2838139 119 13829264248407906642
296302 2 15626219130420786856
312423 11 18186813486248157852
3286 77 17894908542252138844
474 4 14907884025109791146
5104073 3 18410574011011342329
7064713 232 18060144232422709049
7097593 13 17825658950593321547
9709674 26 18269839727065308271

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
9.36
2.1
1.38
0.85
0.55
-0.12
-1.78
-4.11
0.96
0.07
-1.18
-0.39
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
904.762

>  <PUBCHEM_SHAPE_VOLUME>
236.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
