119032146
  -OEChem-06192423253D

 32 32  0     0  0  0  0  0  0999 V2000
    3.8983    2.8197    0.2028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -1.0709   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.2328   -1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    1.1944    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.7268    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462   -1.3588    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.7756    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -0.5796   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -1.2763    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.0520   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -0.8867    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.6625   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253   -0.1726   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    1.6778   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.2214    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.2008   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.2149    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -2.6355    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -2.0978   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.5127    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.1103   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.8251    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -0.4248   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.6665    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    2.2035    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    0.8503   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    2.3638   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    2.9211   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    1.8339    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    2.7583    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    1.0563    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    1.1721    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119032146

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
9
11
27
26
13
18
2
8
21
17
23
10
28
16
7
3
19
12
6
14
4
25
20
24
30
5
29
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.3
15 0.3
16 0.57
17 0.35
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.57
4 -0.66
5 -0.73
6 -0.14
7 0.44
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0718495200000001

> <PUBCHEM_MMFF94_ENERGY>
41.5222

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 12540699210753817951
10498660 4 18343865506719767840
10968037 57 9439138566813358424
11132069 177 16950559991019366495
11543360 7 18131066056365916415
12006461 19 9367341535482173154
12173636 292 18410853299781373887
122479 349 18335421317895786058
12596602 18 14851901252204700516
12633257 1 16588302838954979044
12670546 177 16916775331639534549
13675066 3 12612750237433380606
14123255 52 18341893030452019150
14251764 38 18342462542915853384
14289901 80 18410007715473822635
15239154 128 18412545392462667665
15295992 7 18259985989993766194
15342816 4 12679174977741399044
17834072 32 18342740663649192993
1813 80 12895072933266339611
18186145 218 17895756188434441518
20374829 77 11600014232237868998
20645476 183 17846210081542430302
21475661 188 18260824886695060484
21652331 79 18410292484706065321
22079108 93 18113623382928779267
23114952 82 17057817204617170207
23227448 37 18199465635210222901
23503958 8 11386627612710306300
23557571 272 18273223001848694815
23559900 14 18197497329108864014
2838139 119 18340476777618357805
33382 64 9222932816789067253
3472631 163 18268146462332514013
34797466 226 17988929989609960469
351380 180 18411416220139080520
4072396 5 14418121907998367531
474 4 17967259684340614956
5104073 3 18187366497921466099
56616090 13 18410851075035384449
58807428 26 16660362571448849202
633830 44 18411696569496912206
90316 7 15936959855705134222
960060 61 12751238133893883168

> <PUBCHEM_SHAPE_MULTIPOLES>
330.02
9.47
2.44
1.1
0.63
1.72
-0.08
6.59
-0.08
0.82
0.27
0.29
-0.33
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.621

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
