14227016
  -OEChem-04252409523D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.1069    3.1875    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.4415   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -1.1189    0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.4805    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.0617    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -1.2106    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -2.2249   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    0.9175    0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8965   -1.5482   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.5404   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.3704    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.2348   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.3589    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.6140   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -0.8623    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.1106   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.6277    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -0.8421   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.1309    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    0.3984    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -1.7106    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.4811    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.7389   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -2.9923    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.1709    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.0418   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.3164   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.2067   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.5479    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.1732   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -1.4370    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.3274   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    4.0324   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    0.2327   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.2981   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988   -1.3068   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14227016

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
9
4
10
6
7
5
14
2
8
13
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.29
11 -0.14
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.28
2 -0.57
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.5
4 0.14
5 -0.28
8 0.34
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 12 anion
6 11 13 14 15 16 17 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00D9164800000001

> <PUBCHEM_MMFF94_ENERGY>
41.3477

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18273215300334165859
11578080 2 18058150873766602753
12251169 10 14908184170050978083
12403259 327 15554455144959289511
12553582 1 18408878559944696907
12633257 1 15195294182730627471
12707595 3 18262508316580487659
12714826 92 18201436935173487752
12788726 201 18189046500254711705
13583140 156 14117512155998941071
13675066 3 14189576317347722322
14787075 74 18263361563769286040
15209294 21 10663811950150130430
15309172 13 11095893674177774803
15906896 17 18117833292603096441
16752209 62 18263627512022184711
16945 1 17458622345593671576
17349148 13 17530960268548322682
17804303 29 17274831284840809643
1813 80 18271257104568887279
18186145 218 16877942779964388769
19784866 140 18113621187573035698
200 152 17894634759646225522
20291156 8 18410291440807258463
20361792 2 18339633555489532423
204376 136 9871755697575239295
20645476 183 17899969435609285821
20645477 70 17978210984127354143
20871999 31 18408600331725410821
21296965 67 18409444825675855633
21731516 1 18338227267153544755
22112679 90 18340786895742372033
23402539 116 18260833678925138162
23419403 2 14508099350903563513
23557571 272 18271788121741578616
23559900 14 18126835011874882170
23598288 3 18117273657994753555
238078 22 17968388938728062619
4028521 119 12901538053158984423
465052 167 18195258930384381187
57096353 35 17821738221473244582
603831 33 18040994016789975266
6049 1 17917135127359157200
633830 44 16879933850327125646
7364860 26 17910390924713264409
7615 1 17387118785579136320
7970288 3 18410856598359033038
81228 2 18267006289880094689
83771 10 18272090525729594075

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.81
2.35
1.41
5.19
1.98
0.06
-6.08
-1.34
-1.55
-0.44
-0.03
-0.32
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.206

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$