528708
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -1.4079    0.2430    0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1297    1.5567    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -0.9054   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.2316    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -1.0065    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.1988   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -2.2678   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    1.8991   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    1.4407    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.4113    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -1.0137   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    1.3812    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -3.5929    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1708   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    2.6508    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    0.0634    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.3663    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.7097   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -1.0801    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -3.1104   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    1.2590   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    2.9194   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    1.8804   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    0.8095   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    2.4314    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    1.0576    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    2.3719    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.9392   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -3.6422    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -3.7641   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -4.4258    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.1307   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    3.1668   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    3.3142    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    2.4633    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528708

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.14
13 0.14
14 -0.15
15 0.14
20 0.15
27 0.15
28 0.15
3 0.14
32 0.15
4 -0.14
5 0.03
6 -0.29
7 -0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
6 1 3 4 5 6 7 rings
6 4 5 10 11 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0008114400000001

>  <PUBCHEM_MMFF94_ENERGY>
44.0007

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338237046445924701
10411042 1 16754095165292701482
10967382 1 18194966231929489178
11471102 20 18122906426226321693
12173636 292 18340206388005031141
13140716 1 18411417302059213952
13380535 76 18409728430945821707
13897977 150 18337954480916844333
14614273 12 18193548089436512780
14817 1 11619942210128304090
15490181 7 18408319969150543371
15775835 57 18336554853832650172
16945 1 18194679272121227469
17134986 127 18337105679146298445
18186145 218 18343022146894052380
193761 8 18411418388855270643
19591789 44 18411428314540366571
19868273 325 17473540729860310334
20510252 161 18127135396796012177
20645477 70 18048029676222548565
21029758 11 17404857541493242719
21041028 32 17331124892971937873
21501502 16 18339639057216089984
21524375 3 18334858298774657499
21639500 275 18193824947697822853
2334 1 18339360876294633608
23402539 116 17909820277825183311
23419403 2 16241045026341827770
23557571 272 17691416625689806308
23559900 14 18272378534601879934
238 59 17830137283254994797
25 1 18265337200757755285
2748010 2 18410298033523788668
3071541 158 17613160667556531270
3071541 250 17620484506019536663
31174 14 18048048376272674705
350125 39 18410579517180130808
353137 74 18120360206045494199
5255222 1 18264489494636055061
7364860 26 18123471583460441915
81228 2 17977100493803072475
8272917 22 17910963444276087065

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.5
3.61
0.78
0.34
2.25
-0.12
-3.45
0.15
-0.7
-0.13
0.31
-0.25
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
649.428

>  <PUBCHEM_SHAPE_VOLUME>
170.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
