114682
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
    1.3227   -0.3792   -1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    2.2892    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    1.0031    1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.9359    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.2454   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.1853   -0.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    0.4326    0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -1.4289    0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    1.5440   -0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0654    0.4774    0.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4759    0.7222   -1.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175   -0.4496   -0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6245   -1.8900   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -1.1923   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    1.0185   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -1.7749   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.8669    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    2.2372   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.0183    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.3138   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222   -0.0931   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -2.5213   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.3047    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    3.0126    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    1.6779    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -1.8478   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -2.8667    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -2.8481    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -2.4335    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -0.8472    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  6  0  0  0
 10 12  1  0  0  0  0
 10 19  1  1  0  0  0
 11 20  1  6  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114682

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
7
16
12
2
5
9
15
13
4
6
3
11
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.84
16 -0.14
17 0.49
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.57
6 -0.47
7 -0.66
8 -0.85
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
6 6 7 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001BFFA0000000E

>  <PUBCHEM_MMFF94_ENERGY>
60.6674

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.979

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18260552246629192071
1100329 8 15747826920302192465
11086676 242 18338525247531402929
11471102 22 18060414694950194206
11578080 2 17531791490417171580
11769659 78 18114466673370463726
12251169 10 18200597037228549913
12382932 28 18271804691366255320
12696612 119 18200032978941724092
12824470 246 17676763154874460170
13140716 1 18269557134996342736
13581323 91 18335422399926838287
15375462 189 18409171034459044990
16945 1 18268140027785436020
17804303 29 18339651027105574686
19049666 15 18198905807703319900
19422 9 17895485721622122518
20361792 2 16515400763772432542
20559304 39 18335993072094288413
21501502 16 18412829105027740381
21501925 9 18338517555503367127
22445834 79 18338800121122384443
23184049 29 18410575080494861703
232386 152 18336551529786569142
23388829 49 17050197984305795807
23463225 33 18337399322076341631
23559900 14 18337950074565189956
2748010 2 18270678666910902500
31174 14 18272091659870044073
5262128 65 12324510975200062130
568465 68 17703499983490452450
7364860 26 18267593579259935220

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.56
5.84
2.31
1.03
1.62
0.22
0.08
-2.92
-2.09
-0.29
-0.31
-0.42
0.03
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.212

>  <PUBCHEM_SHAPE_VOLUME>
169.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
