26955
    alatis_inchified_mol

 34 34  0     0  0  0  0  0  0999 V2000
    0.0244    2.5175    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.6750   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.6969   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -2.2595    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    0.6915   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.7684    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.3163   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.3622    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.6316    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.3367    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -0.1434   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    0.0365    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.1159   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.1325    0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    3.2744    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.9867   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    2.2702    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    0.0025   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    1.2839   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.3293   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.9242   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -2.1632   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -2.4679   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -2.8224    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.8750    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.9846    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    0.9879   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    0.5948   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    2.6342   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.1010    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.1642   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.2257    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071   -0.5107    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.3853   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8  7  2  0  0  0  0
  8 32  1  0  0  0  0
  9  5  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
26955

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
1
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
27 0.15
31 0.15
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000694B00000003

> <PUBCHEM_MMFF94_ENERGY>
33.2323

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18123747823288828305
12932764 1 18131631227233862202
13024252 1 17894632573798022035
13380535 76 18339641122831868622
14115302 16 17896044393719571327
14911166 2 18411691093872350773
14993402 34 18272080600482198829
15669948 3 18341609330597885670
16945 1 18272640256227228897
18186145 218 17312818273735773458
20279233 1 17346595266756841822
20510252 161 18341899545479778480
20645476 183 18040437689486051143
20871998 184 18272939323031398519
20871999 31 18409724097344730861
21524375 3 18052252899693902121
22213442 358 18199467843066285276
23402539 116 18201144460685526293
23557571 272 18201168715062321780
23559900 14 18413385420169221408
2748010 2 17978781634571644673
3312278 4 18262243317140431570
4175511 318 18408321077241654244
6333449 129 18272088275203751577
81228 2 18271255910779443344
9709674 26 18412550877521552830

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.06
2.28
0.96
6.85
0.39
-0.15
0
-0.99
-1.23
0.35
-0.14
-0.36
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.539

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
