132317497
  -OEChem-06192423303D

 25 26  0     1  0  0  0  0  0999 V2000
    3.9679    1.4459    1.0118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    1.7997   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    0.2827   -1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.0899    0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.1855   -0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7629   -0.4341   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    1.6585   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.5406   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -1.7601   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    0.2372    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -2.0885   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -1.0964    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.0163   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -0.3424    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -0.3222    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.1056   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.9899   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    2.3307   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.3226    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -2.5293   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -3.1223   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -1.3866    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.5975    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -0.5616    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888   -0.0729    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317497

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
19 0.37
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.73
5 0.44
6 -0.14
7 0.28
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_CONFORMER_ID>
07E3013900000001

> <PUBCHEM_MMFF94_ENERGY>
34.6278

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412538816909883620
10493431 412 18125996316130923368
10980938 120 18272363187755088756
11132069 177 18337659910579521470
11471102 22 18410578370350048706
12032990 46 18188213104373230215
12251169 10 18412547638888805979
12346645 6 18341897406870576596
12390115 104 17767968993482622328
12892183 10 18343310258038081049
13140716 1 18122341551958707952
13296908 3 18113337475218784207
13675066 3 18408042892795454257
14252887 29 18333454230999935730
15219456 202 18335130960457332437
15375358 24 18187072945438527093
15475509 84 17771914826601693816
15501101 241 18411416202674283884
16945 1 18411132563155375412
17844478 74 18334571296428127724
18915474 69 13045951243519473809
19026448 5 16917342641011108919
19422 9 12829490333450712849
200 152 18272079527241456895
20279233 1 18040713663000019759
204376 136 18269832189376688896
20645477 70 18269259193341898927
20871998 22 18261116227137127837
21065199 12 18411143511317052945
21501925 9 18186523219752713605
231179 274 12247680439692730483
23402539 116 11314568914865802384
23557571 272 17386559159445131789
23559900 14 17604704440097954838
2748010 2 18194666087157289076
276578 36 18131633421861709202
31174 14 18341327795607690338
458136 41 18342739650352993422
4990 188 9079114449412638369
5104073 3 18336542703502110801
77492 1 17274809260084700023
81228 2 17752485360832748357

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
8.02
1.78
1.07
8.09
0.21
0.06
0.24
3.62
-2
-0.13
0.56
-0.14
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.768

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
