58004815
 OpenBabel05082101323D

 41 42  0  0  1  0  0  0  0  0999 V2000
   -2.2993    0.2597   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -0.5692   -0.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.2688   -0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5211    0.0851   -1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3142    1.6071   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    0.3388    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    2.2291    0.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051    1.8507    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -1.7741   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.1884    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -0.9815    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.4612    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.4203   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    3.7480    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -2.0469   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -2.4080    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.2014   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -0.2627   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    2.0481   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.8985   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    0.1358    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.0590    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    1.8443    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    2.2372    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    2.3241    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.2426   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.1890   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -0.2504    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.8440    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -0.9727    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.6116    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.9454    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    4.1988   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    4.1911    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    4.0214   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -3.1245   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227   -1.6027   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -1.6487    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -2.4676    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -3.4655    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -2.0175    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  1  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
58004815

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.1
11 -0.2
12 -0.2
13 0.63
2 -0.73
27 0.1
28 0.1
29 0.1
30 0.1
31 0.1
32 0.37
4 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
3 9 15 16 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0375154F0000000B

>  <PUBCHEM_MMFF94_ENERGY>
37.1421

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18129674113421092672
104564 63 18051698732874657066
108231 29 18334580139797808818
11067466 332 17895759624376116526
11086676 242 17988652843628039586
11471102 22 18338507637991279515
11640471 11 17201923845750512577
13533116 47 18264783228294058275
14178342 30 18055622073883131699
14817 1 17623593959167654492
15490181 8 17548971608539897180
15527383 91 18271811202647679810
15906896 17 17549257034612434452
16945 1 18198329844146840764
17357990 137 17202228341783370331
17841504 4 18410300232969076331
19049666 15 18115571678693876189
19766037 51 18114476581960437215
20097449 115 18341334401066788526
20379382 53 18266461095126029797
20539784 86 18339646762234360323
20559304 39 18268723851585799353
20671657 1 18126575745224460639
20711985 344 17978778022287779916
21041028 32 18340495473468176064
21061003 4 18409451371116480447
21524375 3 17338721891075257701
21731228 192 17689709087994405152
2255824 54 18198069272712545847
23526113 38 18044627902582423477
23598291 2 17846493772547854599
2748010 2 18268688559723646188
305870 269 18055355996427454521
3071541 236 17402039003569846400
31174 14 18337112388328046935
4175511 71 18271537428494414285
458136 41 17903094556597411285
568465 68 18187920741728043648
576247 118 18269560450922098302
6992083 37 17775559823653897255
7364860 26 18267871751211447383
81228 2 17905874890992080452

>  <PUBCHEM_SHAPE_MULTIPOLES>
318.42
5.3
3.28
1.32
3.8
2.75
0.03
-3.9
-0.91
-2.25
-0.67
0.48
0.02
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.803

>  <PUBCHEM_SHAPE_VOLUME>
189.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
