16227198
  -OEChem-04242409053D

 30 31  0     0  0  0  0  0  0999 V2000
    4.3460    2.1566   -0.6362 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    0.4529   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.6297    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -0.3663    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -2.7881    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.6667   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -1.7374   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -1.2418   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.1444    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.0277   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    1.1466    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.6578    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    0.2592   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    1.3452   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.5218   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.8028   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -2.6469    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -3.7917    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -3.3189    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -3.0037   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.8672    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -1.8543   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.8777   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    2.0356    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    2.3781   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    0.0084   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.0027    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.7692   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    2.3515   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    2.3124    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227198

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 -0.15
11 -0.15
12 0.57
13 0.08
14 -0.15
15 0.35
16 0.28
2 -0.36
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.48
6 0.14
7 0.3
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00F79B7E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.0551

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329710916950958487
10608611 8 18191864522902903133
10967382 1 18339641144295798331
10980938 120 18340763737404877219
11471102 20 18267860584676162503
12173636 292 18121779697380073004
12390115 104 18269014117965205441
12500047 106 18268428104422266548
12644460 14 18189904114591423611
13140716 1 18336540538706997235
13380535 21 18411985762450647699
13380535 76 18411980269424930862
13897977 150 18411131412220119407
14123255 52 18409167740029270428
14790565 3 18337684091051245605
15196674 1 18410856572567032454
15536298 74 18271523078993035983
15775835 57 18412546509022250310
16945 1 18196082463701561122
17834072 32 18336551632945139212
18186145 218 18271527485935391357
204376 136 18408608084146771601
20510252 161 18054231195894875610
20559304 39 18122903127316931107
20645476 183 18115591598672969742
20645477 56 18337955722415938260
20645477 70 18199182885256031471
20871999 31 18196373847478904396
21501502 16 18411689980985528703
21524375 3 18412541011749259822
2255824 54 18266741268501023554
2334 1 18411133675372810107
23366157 5 18042688303883890714
23402539 116 18342733061762658260
23402655 69 18201997694973494285
23493267 7 17968379043154736458
23557571 272 17909003324270741708
23558518 356 17829604316647386776
23559900 14 18200600310933068092
25 1 18413387631312468238
2748010 2 18410301327980502263
3071541 12 18267027154678081654
3071541 37 18337111163729546190
350125 39 18192994824871701212
394222 165 18261388906068549650
44154327 71 18334577949301093516
449060 62 18340207397411490041
458136 41 18338809930764274699
474 4 18408042888147149985
4990 188 17846785100137168652
5104073 3 18408604764147491810
53812653 166 18413668015246147024
58051976 378 18412542081048410764
633830 44 18342458118850865397
7364860 26 18197496229681275062
81228 2 17689702482450761346
81539 233 18334010562408760151

> <PUBCHEM_SHAPE_MULTIPOLES>
314.42
7.19
2.89
0.71
1.09
1.51
0.03
-6.38
-0.88
-0.92
0
-0.28
-0.1
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.82

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
