67099621
  -OEChem-04252417143D

 24 25  0     1  0  0  0  0  0999 V2000
   -4.8149    0.1923    0.0067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    1.1849   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -2.5690   -0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -0.0466    0.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8748    0.5836    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.7955   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.9166    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    0.0129    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.4619   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.0710    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    0.1515   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.0166    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.2059   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.1218    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.0540    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    1.5196    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.2681   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.7280   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    1.7862    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.0719    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.1926    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.2039   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.0857    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.3110   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67099621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
2 -0.56
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.56
4 0.34
6 0.28
7 0.28
8 -0.14
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FFDBE500000001

> <PUBCHEM_MMFF94_ENERGY>
35.6802

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18334301976187726542
11031198 65 18411700997486582428
12251169 10 16298662875594851172
12326174 3 18261383396021205738
12932764 1 17846775200522439513
13221675 6 16702303485692971761
13380536 127 16845291601151290499
13538477 17 17275094046665961575
13581323 91 15068333514783021881
13675066 3 13839978924442417913
13760787 19 18060416933023995919
14144814 61 16702306737020066649
14252887 29 17749400256143686985
14289901 80 18410862070763319121
14993402 34 16702305667705384057
15219456 202 18113616750866277727
15775835 57 17988922283948137549
15852999 172 18261108603607549234
16945 1 18412262869403329353
17804303 29 15431140397545401016
1813 80 17628088797716167910
18186145 218 17418369199505677501
18522853 295 16226049968324119809
19026448 4 18335138653550621005
19026448 5 18201157664147976537
19786989 88 18187082888024053804
20279233 1 17530969077093749275
204376 136 18267862959872412864
20559304 39 17203046270649088810
20645464 45 17458343044049741089
20645476 183 17774999124595343175
20645477 70 18340485561195632847
21730867 7 18409167705632426830
23402539 116 17240749731799711015
23402655 69 14908188538428461201
23493267 7 16917074386270932415
23557571 272 17313684748779940779
23559900 14 16805896099586572678
23598291 2 17558850402471697923
276578 36 18272651263954270982
3248919 1 18186803573732475505
474 4 17844801688746320688
69090 78 17168137979627502875
7364860 26 17775005639971430414
77492 1 17561079181260747683
8030462 33 18131641062286821105
81228 2 17474099286431745450

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
6.53
1.35
1.3
4.96
1.04
-0.02
-1.3
0.08
-1.59
0.02
0.11
-0.23
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.514

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$