69982773
  -OEChem-04232414553D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.2071   -2.4423   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    1.5852   -2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.5713    2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.3387   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.3233    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.0485    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.5842    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    1.3091    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -1.5227   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.8607   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.7837   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.4546    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.6371   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    2.3317   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    0.9167   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.1752    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.5105    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.5103    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    0.7858    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.8323    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -1.0748   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.7015   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.9899    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.9552   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    2.9036   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044    3.0360    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    1.8434   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.7283    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -3.1938   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.7886   -2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -1.0309    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69982773

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.08
16 0.08
17 -0.15
18 0.15
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
5 -0.14
7 -0.15
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 14 hydrophobe
1 2 donor
1 3 donor
6 4 5 7 9 10 11 rings
6 6 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
25

> <PUBCHEM_CONFORMER_ID>
042BDA3500000001

> <PUBCHEM_MMFF94_ENERGY>
47.3852

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18202007616205770105
11578080 2 17757508140354425340
11725454 13 16341698769970272592
12186901 62 18058468623740812407
12236239 1 18260826037787909018
12403259 118 18187645761322776233
12500047 106 17989203763536430646
12788726 201 18047193230841168539
12892183 10 16878241808979301657
13538477 17 18192144008777148646
13583140 156 17313108549179789849
14252887 29 13334747829114679672
15219456 202 16200434714487872642
15375358 24 16845564322979383872
15669948 3 18268994356904877799
15775835 57 18334584554834122589
15842332 3 18115301301659671446
16752209 62 18272647999895443551
16945 1 18058166300956319735
17357990 137 18335146401022893628
1741750 31 18130792209746560409
1813 80 17823691972332390354
18186145 218 17060350612377491539
19026448 5 18040997362442566841
19049666 15 16773532000618864826
19422 9 18187081792818235202
19868273 293 18272376377420358645
20279233 1 16702302368790445582
20510252 161 17846221124045337667
20645476 183 18337680809616356759
20645477 70 16516227618023277962
20715346 28 16558753476505602338
21065201 7 17988927807402927798
21524375 3 18340202999649744115
21756936 100 17752229398452094060
22112679 90 18335974367701689732
2255824 54 17531242885896812522
22943178 12 16630250310949687606
23402539 116 17703497835890753352
23493267 7 18264226822836548018
23526113 38 15984816013156812347
23557571 272 17346317162728000465
23559900 14 17632587033044845076
23598291 2 18187363267989994838
2748010 2 18057904471650573063
31174 14 16081088182117486080
3268164 11 17846770841515652485
45790113 50 16950286165379091748
474 4 17461446012008888196
495365 180 16845287186004187414
6049 1 16844460490545981458
633830 44 17605295032560854396
7097593 13 18042674018664279290
7364860 26 17558274219861687839
7615 1 18261099828946788396
77492 1 18260543471878988098
81228 2 17557698363716242783
88987 49 18130503140877306102

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.68
1.96
1.49
1.02
0.36
0.16
-3.9
1.08
2.01
-0.69
-1.91
-0.16
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.137

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$