13728
 OpenBabel05082101303D

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.3670    2.4684    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    2.1463   -0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    0.3834   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.7262   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    0.0768   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    1.7577   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.8376   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -0.7323   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -0.5730    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.6197    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -2.8501   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -1.0125   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -1.5856    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    0.3395    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    3.0138    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.7124   -1.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.7241    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.4766    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.4596   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.9424   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -1.1480   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.2821    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    1.1264    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -3.7355   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -1.6477   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -1.4914    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    0.7271    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    3.2357    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    3.9472   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    2.5079    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.9694   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.5773   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    1.2939   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   -3.5130    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -0.7011    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13728

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.3
16 0.3
17 -0.15
18 -0.15
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.35
34 0.15
35 0.15
4 -0.14
5 -0.14
6 0.57
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 4 7 9 11 13 17 rings
6 5 8 10 12 14 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000035A000000006

>  <PUBCHEM_MMFF94_ENERGY>
70.0287

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17689455092197459233
11322862 65 18265341603183707855
11578080 2 17128432510204058745
116883 192 18340761658661772725
12035758 1 18411703188510773649
12138202 97 18336257930053559980
12500047 106 18265330612805313990
12532896 13 18196364814920120141
12553582 1 18122353629396409166
12714826 92 18338249214473513062
12716301 132 18340200791783483130
13083527 12 17906153402536140088
13140716 1 18265337390158290187
13149001 5 18191561177573374805
13538477 17 17895195446463098572
13583140 156 16805893891962962980
13681431 1 17684089462800729221
14790565 3 17185037709444085705
14817 1 8479685182736087079
15295992 7 17916864591437289592
15852999 172 17973445403661891589
15885798 251 18262806305801624459
15906896 17 18113620036801115299
16752209 62 18113889451573072667
16945 1 17968664817451842621
17357779 13 18268695272731000487
19049666 15 18128543661007132622
20361792 2 18118123803653038142
20524608 308 18338233769422820554
20645476 183 17896037633335487396
21296965 67 18191021407526411147
21524375 3 17976814285930709053
21731516 1 18189621720665979346
2255824 54 17041207303305117415
22907989 373 18336278880693196237
23419403 2 16841881088297508291
23557571 272 18342182172219685836
23559900 14 18269837502989978790
23728640 28 18192415390797186882
2748010 2 18273213101764188534
3071541 236 18261946341225673452
5845 1 12143591276008890989
6049 1 18202007633759594348
6992083 37 18056215788998829347
7364860 26 17402903713488183547
81228 2 18334573564128642257
84936 182 17261029918357224856
90316 7 18339090383660205219
9709674 26 18200588099744687030
9981440 41 17127282300756096736

>  <PUBCHEM_SHAPE_MULTIPOLES>
359.58
5.66
3.33
1.33
5.6
0.75
-0.03
-1.4
0.71
-4.21
0.01
-0.24
-0.09
0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
767.281

>  <PUBCHEM_SHAPE_VOLUME>
198.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
