88308
  -OEChem-04242415473D

 36 38  0     1  0  0  0  0  0999 V2000
   -2.2625   -1.1788    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    1.4926   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -0.9147   -1.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    0.6701   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.8901    0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.2050    0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5944    0.5425    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.3939    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.1078   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -0.0831    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    0.5840   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -0.7182   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.8384    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.4014   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.7099    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -1.6849    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    0.5035    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.1415    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.2309   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136    2.1204   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    0.2979    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.5858    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    0.4490   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -1.4423    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.3179    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    1.1163   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.1329    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -1.4318   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    1.3275    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -1.0885    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.8539    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    0.3414   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.9784   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    2.8410   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    2.6756   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    1.3895   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88308

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
23
32
4
20
33
18
30
3
29
19
2
24
13
27
8
11
31
17
16
34
21
9
12
6
25
35
10
7
5
14
15
22
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.14
11 -0.06
12 -0.15
13 -0.15
14 0.08
15 -0.14
16 0.71
17 0.08
18 -0.15
19 0.56
2 -0.36
20 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.36
5 -0.57
6 0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 3 4 14 17 19 rings
6 1 6 9 11 15 16 rings
6 10 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000158F400000001

> <PUBCHEM_MMFF94_ENERGY>
52.0884

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335698329963912185
105312 117 18261664884246471175
10680689 15 18335706069985343403
107951 10 18335422353242211615
10912923 1 16370719348751641441
11056379 131 18262237837147712579
11796584 16 18411419484509891562
12236239 1 17167579380106726112
12390115 104 18267868286122983569
12403259 415 18271525394043504560
12555020 224 16702015375107788383
12596602 18 14996286877613510537
12616971 3 16443336564206600648
13631057 29 15214162944929663889
13668630 136 15339117939778920620
13760787 5 16056882459095794456
14211702 104 12751239233163626421
14251752 14 18261392200688123522
14386348 63 18130792273543406602
14573314 32 18272652337516766317
15183329 4 18201159845184332520
15242439 84 18202001018882347553
15961568 22 18043807800485696876
17844677 252 18337113461632255169
17857418 61 14620791587299621132
17870717 6 18343309162763333023
19784866 240 14476955679762383269
200 152 16343986896765131123
204376 136 14851605492129320904
20645477 56 18335417946689414977
20645477 70 17275103920737681334
20681677 155 18187085048788288243
20871999 31 18334293197385512243
21065201 7 18409724092812659747
21315764 119 18263372399597058918
22061861 79 17632295665983095708
221357 26 17703505506523379624
2215653 11 17989484100262418333
22289505 5 18201435870512695992
22393880 68 18342454854723562970
2297311 6 18411706508509807041
23081809 10 17240478126473158970
23402539 116 18113335327856390478
23402655 69 18113616763766906464
23557571 272 18411140259610149561
23559900 14 18273210906698563088
239999 70 18131635608427512682
268830 7 14996276994571528589
2871803 45 17988646264123114448
29717793 49 16056883511648014624
300161 21 18113330899317782027
314194 84 16272215167577345206
34797466 226 18341900739470169540
3545911 37 18412263930697913113
4015057 19 17203034288312617897
4214541 1 18412544327548174721
4990 188 18342459253244314786
5281201 14 18272655683660384352
542803 24 17095242514220432160
543368 44 16878231964460241085
59755656 520 16008753497958482946
90127 26 18334578000671753489
960060 61 17203885262719988968

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
14.88
1.79
1.25
1.22
0.63
0.11
-2.88
5.24
-3.3
0.22
1.18
-0.28
1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.425

> <PUBCHEM_SHAPE_VOLUME>
210.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$